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CID643407 - Compound Summary (CID 643407)

Depositor-Supplied Synonyms: (Total: 4)
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CID643407
2-ethyl-6-methyl-N-(tetrahydro-2-thienylmethyl)aniline
2-thiophenemethanamine, N-(2-ethyl-6-methylphenyl)tetrahydro-
InChI=1/C14H21NS/c1-3-12-7-4-6-11(2)14(12)15-10-13-8-5-9-16-13/h4,6-7,13,15H,3,5,8-10H2,1-2H


Properties Computed from Structure:
Molecular Weight235.38824 [g/mol]
Molecular FormulaC14H21NS
XLogP3-AA4.3
H-Bond Donor1
H-Bond Acceptor1
Rotatable Bond Count4
Exact Mass235.13947
MonoIsotopic Mass235.13947
Topological Polar Surface Area12
Heavy Atom Count16
Formal Charge0
Complexity207
Isotope Atom Count0
Defined Atom StereoCenter Count1
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1


Descriptors Computed from Structure:
IUPAC Name: 2-ethyl-6-methyl-N-[[(2R)-thiolan-2-yl]methyl]aniline
Canonical SMILES: CCC1=CC=CC(=C1NCC2CCCS2)C
Isomeric SMILES: CCC1=CC=CC(=C1NC[C@H]2CCCS2)C
InChI: InChI=1S/C14H21NS/c1-3-12-7-4-6-11(2)14(12)15-10-13-8-5-9-16-13/h4,6-7,
13,15H,3,5,8-10H2,1-2H3/t13-/m1/s1
InChIKey: DMVBSGLRGCXNEX-CYBMUJFWSA-N


Compound Information:
CID 643407   
Create Date: 2006-01-25

Related Compounds:
Same, Connectivity: 2 Links

Similar Compounds: 27 Links
Similar Conformers: 1394 Links    View Conformers


Substance Information:
Substances: 3 Links

Category: [for same structure substances]
Biological Properties: 1 Link
   NextBio ( 1 )
SID 50814991 - External ID: 643407

Physical Properties: 1 Link
   NMRShiftDB ( 1 )
SID 840468 - External ID: 20035848

Substance Vendors: 1 Link
   ChemSpider ( 1 )
SID 43765248 - External ID: 558558
     

2D

3D
Compound ID643407
Molecular Weight235.38824 [g/mol]
Molecular FormulaC14H21NS
XLogP3-AA4.3
H-Bond Donor1
H-Bond Acceptor1


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