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n-butylamine - Compound Summary (CID 8007)

RN given refers to parent cpd


Drug and Chemical Information: (Total:1)         

Safety and Toxicology

HSDB - Peer-reviewed summary of toxicity and biomedical effects

NIOSH Pocket Guide - NIOSH Material Data Safety Sheets

NIOSH ICSC - NIOSH International Chemical Safety Cards

NJ-HSFS - New Jersey Material Data Safety Sheets

CCRIS - Carcinogenicity, tumor promotion, tumor inhibition, and mutagenicity tests

EINECS - European Inventory of Existing Commercial Chemical Substances

Haz-Map - Occupational toxicology information

TOXLINE - Citations to the toxicological literature

NTP DBS - Toxicological assay results


Literature

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BioActivity Results:
Tested in BioAssays: All: 1   Active: 1   
BioActivity Summary: This Compound   with Similar Compounds

AID: 1188 Source: EPA DSSTox
DSSTox (EPAFHM) EPA Fathead Minnow Acute Toxicity


Depositor-Supplied Synonyms: (Total: 49)
Display: Next 10 | All | Sort:
Butylamine
1-Butanamine
1-Aminobutane
Monobutylamine
butan-1-amine
Norvalamine
N-BUTYLAMINE
Mono-n-butylamine
N-Butylamin
Butanamine


Properties Computed from Structure:
Molecular Weight73.13684 [g/mol]
Molecular FormulaC4H11N
XLogP31
H-Bond Donor1
H-Bond Acceptor1
Rotatable Bond Count2
Exact Mass73.089149
MonoIsotopic Mass73.089149
Topological Polar Surface Area26
Heavy Atom Count5
Formal Charge0
Complexity13.1
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1


Descriptors Computed from Structure:
IUPAC Name: butan-1-amine
Canonical SMILES: CCCCN
InChI: InChI=1S/C4H11N/c1-2-3-4-5/h2-5H2,1H3
InChIKey: HQABUPZFAYXKJW-UHFFFAOYSA-N


Compound Information:
CID 8007   
Create Date: 2005-03-26

Related Compounds:
Same, Connectivity: 2 Links

Similar Compounds: 73 Links
Similar Conformers: 156 Links    View Conformers


Substance Information:
Substances:
    All: 712 Links
    Same structure: 46 Links
    Mixture: 666 Links

Category: [for same structure substances]
Biological Properties: 6 Links
   ChEBI ( 1 )
SID 50139441 - External ID: CHEBI:43799
   ChemBank ( 1 )
SID 11456656 - External ID: NCIOpen2_009229
   DiscoveryGate ( 1 )
SID 8155547 - External ID: 8007
   DTP/NCI ( 1 )
SID 73743 - External ID: 8029
   LeadScope ( 1 )
SID 49854687 - External ID: LS-485
   NextBio ( 1 )
SID 51048575 - External ID: 8007

Journal Publishers: 1 Link
   Thomson Pharma ( 1 )
SID 14891385 - External ID: 00232843

Physical Properties: 4 Links
   ChemExper Chemical Directory ( 1 )
SID 3132287 - External ID: sJX@@dkU@@
   NIST ( 1 )
SID 10324062 - External ID: 92093331
   NIST Chemistry WebBook ( 1 )
SID 10503760 - External ID: 92093331
   NMRShiftDB ( 1 )
SID 587854 - External ID: 10008675

Protein 3D Structures: 3 Links
   MMDB ( 2 )
SID 11532139 - External ID: 39041.3
SID 26705099 - External ID: 48847.7
   SMID ( 1 )
SID 7888724 - External ID: LYT

Substance Vendors: 27 Links
   ChemExper Chemical Directory ( 1 )
SID 3132287 - External ID: sJX@@dkU@@
   ChemSpider ( 24 )   
   Sigma-Aldrich ( 2 )
SID 24870717 - External ID: 471305_SIAL
SID 24901477 - External ID: W313009_ALDRICH

Theoretical Properties: 1 Link
   ChemDB ( 1 )
SID 4783098 - External ID: 3969556

Toxicology: 4 Links
   ChemIDplus ( 1 )
SID 151121 - External ID: 000109739
   EPA DSSTox ( 3 )
SID 48415096 - External ID: 21904
SID 48417219 - External ID: 26823
SID 48423783 - External ID: 31724
     

2D

3D
Compound ID8007
Molecular Weight73.13684 [g/mol]
Molecular FormulaC4H11N
XLogP31
H-Bond Donor1
H-Bond Acceptor1


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