2-[[(3-methylsulfanylcyclohexyl)amino]methyl]benzonitrile

C15H20N2S — CID 113338452

IUPAC2-[[(3-methylsulfanylcyclohexyl)amino]methyl]benzonitrile
SMILESCSC1CCCC(NCc2ccccc2C#N)C1
InChIInChI=1S/C15H20N2S/c1-18-15-8-4-7-14(9-15)17-11-13-6-3-2-5-12(13)10-16/h2-3,5-6,14-15,17H,4,7-9,11H2,1H3
InChIKeyLXBFHMBWVJHJLC-UHFFFAOYSA-N
MW260.41 g/mol
LogP3.32
Rot. Bonds4

About 2-[[(3-methylsulfanylcyclohexyl)amino]methyl]benzonitrile

2-[[(3-methylsulfanylcyclohexyl)amino]methyl]benzonitrile (PubChem CID 113338452) has the molecular formula C15H20N2S and a molecular weight of 260.41 g/mol. Its IUPAC name is 2-[[(3-methylsulfanylcyclohexyl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[(3-methylsulfanylcyclohexyl)amino]methyl]benzonitrile
PubChem CID113338452
Molecular FormulaC15H20N2S
Molecular Weight260.41 g/mol
Exact Mass260.13
IUPAC Name2-[[(3-methylsulfanylcyclohexyl)amino]methyl]benzonitrile
SMILESCSC1CCCC(NCc2ccccc2C#N)C1
InChIInChI=1S/C15H20N2S/c1-18-15-8-4-7-14(9-15)17-11-13-6-3-2-5-12(13)10-16/h2-3,5-6,14-15,17H,4,7-9,11H2,1H3
InChIKeyLXBFHMBWVJHJLC-UHFFFAOYSA-N
XLogP3.32
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.41
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[(3-methylcyclobutyl)amino]methyl]benzonitrile
CID 115768121
N-[(2,6-dimethylphenyl)methyl]-3-methylsulfanylcyclohexan-1-amine
CID 103908817
2-[[(2-hydroxycyclopentyl)amino]methyl]benzonitrile
CID 115768010
N-[(4-ethylphenyl)methyl]-3-methylsulfanylcyclohexan-1-amine
CID 103675931
N-(furan-2-ylmethyl)-3-methylsulfanylcyclohexan-1-amine
CID 115633827
N-[[2-(methoxymethyl)phenyl]methyl]-3-methylsulfanylcyclopentan-1-amine
CID 114122843
3-methylsulfanyl-N-[(2-nitrophenyl)methyl]cyclopentan-1-amine
CID 103926173
N-[(5-bromo-2-nitrophenyl)methyl]-3-methylsulfanylcyclohexan-1-amine
CID 103859113
N-[(2,3-difluorophenyl)methyl]-3-methylsulfanylcyclopentan-1-amine
CID 103701474
N-[(3-chloro-4-methylphenyl)methyl]-3-methylsulfanylcyclohexan-1-amine
CID 114122241
4-methyl-2-[(3-methylsulfanylcyclohexyl)amino]benzonitrile
CID 114123220
2-[[[(1R)-1-cyclopentylethyl]amino]methyl]benzonitrile
CID 114017957

Frequently Asked Questions

What is the IUPAC name of 2-[[(3-methylsulfanylcyclohexyl)amino]methyl]benzonitrile?
The IUPAC name of 2-[[(3-methylsulfanylcyclohexyl)amino]methyl]benzonitrile (CID 113338452) is 2-[[(3-methylsulfanylcyclohexyl)amino]methyl]benzonitrile.
What is the SMILES notation for 2-[[(3-methylsulfanylcyclohexyl)amino]methyl]benzonitrile?
The canonical SMILES for 2-[[(3-methylsulfanylcyclohexyl)amino]methyl]benzonitrile is CSC1CCCC(NCc2ccccc2C#N)C1.
What is the InChIKey of 2-[[(3-methylsulfanylcyclohexyl)amino]methyl]benzonitrile?
The InChIKey is LXBFHMBWVJHJLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2S/c1-18-15-8-4-7-14(9-15)17-11-13-6-3-2-5-12(13)10-16/h2-3,5-6,14-15,17H,4,7-9,11H2,1H3.
What are the key properties of 2-[[(3-methylsulfanylcyclohexyl)amino]methyl]benzonitrile?
2-[[(3-methylsulfanylcyclohexyl)amino]methyl]benzonitrile has a molecular weight of 260.41 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-methylsulfanylcyclohexyl)amino]methyl]benzonitrile is sourced from PubChem (CID 113338452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).