3-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]propanenitrile

C16H18N2S — CID 3817134

IUPAC3-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]propanenitrile
SMILESCc1ccc(CN(CCC#N)Cc2ccccc2)s1
InChIInChI=1S/C16H18N2S/c1-14-8-9-16(19-14)13-18(11-5-10-17)12-15-6-3-2-4-7-15/h2-4,6-9H,5,11-13H2,1H3
InChIKeyXAWCGSURPURSAK-UHFFFAOYSA-N
MW270.40 g/mol
LogP3.97
Rot. Bonds6

About 3-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]propanenitrile

3-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]propanenitrile (PubChem CID 3817134) has the molecular formula C16H18N2S and a molecular weight of 270.40 g/mol. Its IUPAC name is 3-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]propanenitrile.

Molecular Properties

Compound Name3-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]propanenitrile
PubChem CID3817134
Molecular FormulaC16H18N2S
Molecular Weight270.40 g/mol
Exact Mass270.12
IUPAC Name3-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]propanenitrile
SMILESCc1ccc(CN(CCC#N)Cc2ccccc2)s1
InChIInChI=1S/C16H18N2S/c1-14-8-9-16(19-14)13-18(11-5-10-17)12-15-6-3-2-4-7-15/h2-4,6-9H,5,11-13H2,1H3
InChIKeyXAWCGSURPURSAK-UHFFFAOYSA-N
XLogP3.97
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]acetate
CID 3821334
3-(5-methylthiophen-2-yl)propanenitrile
CID 67437836
(2R)-1-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-3-phenylpropan-2-ol
CID 93163617
3-[benzyl(phenacyl)amino]propanenitrile
CID 12922240
N,N-dibenzylpropan-1-amine
CID 10840212
2-[(5-methylthiophen-2-yl)methyl-propylamino]acetic acid
CID 65064587
N-(2-cyano-3-methylbutan-2-yl)-2-[(5-methylthiophen-2-yl)methyl-(2-phenylethyl)amino]acetamide
CID 55412851
3-[(5-chlorothiophen-2-yl)methyl-(2-methylpropyl)amino]propanenitrile
CID 55028558
(1R)-2-[2-methylpropyl-[(5-methylthiophen-2-yl)methyl]amino]-1-phenylethanol
CID 93163253
2-[benzyl(trimethylsilylmethyl)amino]acetonitrile
CID 560960
N-benzyl-N-[(5-bromothiophen-2-yl)methyl]ethanamine
CID 54940208
N-[[5-(aminomethyl)thiophen-2-yl]methyl]-N-benzylethanamine
CID 107555749

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]propanenitrile?
The IUPAC name of 3-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]propanenitrile (CID 3817134) is 3-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]propanenitrile.
What is the SMILES notation for 3-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]propanenitrile?
The canonical SMILES for 3-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]propanenitrile is Cc1ccc(CN(CCC#N)Cc2ccccc2)s1.
What is the InChIKey of 3-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]propanenitrile?
The InChIKey is XAWCGSURPURSAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2S/c1-14-8-9-16(19-14)13-18(11-5-10-17)12-15-6-3-2-4-7-15/h2-4,6-9H,5,11-13H2,1H3.
What are the key properties of 3-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]propanenitrile?
3-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]propanenitrile has a molecular weight of 270.40 g/mol, XLogP of 3.97, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]propanenitrile is sourced from PubChem (CID 3817134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).