3-methyl-4-[[(1-methylcyclohexyl)amino]methyl]benzonitrile

C16H22N2 — CID 114480166

IUPAC3-methyl-4-[[(1-methylcyclohexyl)amino]methyl]benzonitrile
SMILESCc1cc(C#N)ccc1CNC1(C)CCCCC1
InChIInChI=1S/C16H22N2/c1-13-10-14(11-17)6-7-15(13)12-18-16(2)8-4-3-5-9-16/h6-7,10,18H,3-5,8-9,12H2,1-2H3
InChIKeyALXCBBDZNIVNQM-UHFFFAOYSA-N
MW242.37 g/mol
LogP3.68
Rot. Bonds3

About 3-methyl-4-[[(1-methylcyclohexyl)amino]methyl]benzonitrile

3-methyl-4-[[(1-methylcyclohexyl)amino]methyl]benzonitrile (PubChem CID 114480166) has the molecular formula C16H22N2 and a molecular weight of 242.37 g/mol. Its IUPAC name is 3-methyl-4-[[(1-methylcyclohexyl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name3-methyl-4-[[(1-methylcyclohexyl)amino]methyl]benzonitrile
PubChem CID114480166
Molecular FormulaC16H22N2
Molecular Weight242.37 g/mol
Exact Mass242.18
IUPAC Name3-methyl-4-[[(1-methylcyclohexyl)amino]methyl]benzonitrile
SMILESCc1cc(C#N)ccc1CNC1(C)CCCCC1
InChIInChI=1S/C16H22N2/c1-13-10-14(11-17)6-7-15(13)12-18-16(2)8-4-3-5-9-16/h6-7,10,18H,3-5,8-9,12H2,1-2H3
InChIKeyALXCBBDZNIVNQM-UHFFFAOYSA-N
XLogP3.68
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.37
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-4-[[(1-methylcyclobutyl)amino]methyl]benzonitrile
CID 114480814
3-methyl-4-[[(1-methylcyclopropyl)amino]methyl]benzonitrile
CID 114480812
3-methyl-4-[[(1-methylcyclobutyl)methylamino]methyl]benzonitrile
CID 114107870
4-[[[1-(hydroxymethyl)cyclopentyl]methylamino]methyl]-3-methylbenzonitrile
CID 114480615
4-[(cyclopentylamino)methyl]-3-methylbenzonitrile
CID 114479554
3-methyl-4-(piperidin-1-ylmethyl)benzonitrile
CID 114480957
4-[2-hydroxy-3-[(1-methylcyclohexyl)amino]propoxy]-3-methylbenzonitrile;hydrochloride
CID 158966364
4-[(1-hydroxypropan-2-ylamino)methyl]-3-methylbenzonitrile
CID 114479854
N-[(5-fluoro-2-methylphenyl)methyl]-1-methylcyclopentan-1-amine
CID 115968076
4-[(2-aminoethylamino)methyl]-3-methylbenzonitrile
CID 114480201
N-[(2,5-dimethylphenyl)methyl]-1-methylcyclobutan-1-amine
CID 115765888
4-(butylaminomethyl)-3-methylbenzonitrile
CID 114479615

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[[(1-methylcyclohexyl)amino]methyl]benzonitrile?
The IUPAC name of 3-methyl-4-[[(1-methylcyclohexyl)amino]methyl]benzonitrile (CID 114480166) is 3-methyl-4-[[(1-methylcyclohexyl)amino]methyl]benzonitrile.
What is the SMILES notation for 3-methyl-4-[[(1-methylcyclohexyl)amino]methyl]benzonitrile?
The canonical SMILES for 3-methyl-4-[[(1-methylcyclohexyl)amino]methyl]benzonitrile is Cc1cc(C#N)ccc1CNC1(C)CCCCC1.
What is the InChIKey of 3-methyl-4-[[(1-methylcyclohexyl)amino]methyl]benzonitrile?
The InChIKey is ALXCBBDZNIVNQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2/c1-13-10-14(11-17)6-7-15(13)12-18-16(2)8-4-3-5-9-16/h6-7,10,18H,3-5,8-9,12H2,1-2H3.
What are the key properties of 3-methyl-4-[[(1-methylcyclohexyl)amino]methyl]benzonitrile?
3-methyl-4-[[(1-methylcyclohexyl)amino]methyl]benzonitrile has a molecular weight of 242.37 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[[(1-methylcyclohexyl)amino]methyl]benzonitrile is sourced from PubChem (CID 114480166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).