3-methyl-2-[2-(3-methylcyclohexyl)ethylamino]benzonitrile

C17H24N2 — CID 107106941

IUPAC3-methyl-2-[2-(3-methylcyclohexyl)ethylamino]benzonitrile
SMILESCc1cccc(C#N)c1NCCC1CCCC(C)C1
InChIInChI=1S/C17H24N2/c1-13-5-3-7-15(11-13)9-10-19-17-14(2)6-4-8-16(17)12-18/h4,6,8,13,15,19H,3,5,7,9-11H2,1-2H3
InChIKeyOFDMLIDAJSLLRV-UHFFFAOYSA-N
MW256.39 g/mol
LogP4.49
Rot. Bonds4

About 3-methyl-2-[2-(3-methylcyclohexyl)ethylamino]benzonitrile

3-methyl-2-[2-(3-methylcyclohexyl)ethylamino]benzonitrile (PubChem CID 107106941) has the molecular formula C17H24N2 and a molecular weight of 256.39 g/mol. Its IUPAC name is 3-methyl-2-[2-(3-methylcyclohexyl)ethylamino]benzonitrile.

Molecular Properties

Compound Name3-methyl-2-[2-(3-methylcyclohexyl)ethylamino]benzonitrile
PubChem CID107106941
Molecular FormulaC17H24N2
Molecular Weight256.39 g/mol
Exact Mass256.19
IUPAC Name3-methyl-2-[2-(3-methylcyclohexyl)ethylamino]benzonitrile
SMILESCc1cccc(C#N)c1NCCC1CCCC(C)C1
InChIInChI=1S/C17H24N2/c1-13-5-3-7-15(11-13)9-10-19-17-14(2)6-4-8-16(17)12-18/h4,6,8,13,15,19H,3,5,7,9-11H2,1-2H3
InChIKeyOFDMLIDAJSLLRV-UHFFFAOYSA-N
XLogP4.49
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-2-[2-[(2R)-pyrrolidin-2-yl]ethylamino]benzonitrile
CID 107111505
3-methyl-2-[(4-methylcyclohexyl)methylamino]benzonitrile
CID 107106883
2-methyl-6-[2-(3-methylcyclohexyl)ethylamino]pyridine-4-carbonitrile
CID 114766330
3-methyl-2-[(1-methylpiperidin-3-yl)methylamino]benzonitrile
CID 107106742
2-(cyclobutylamino)-3-methylbenzonitrile
CID 107106808
3-methyl-2-[(3-methylcyclobutyl)amino]benzonitrile
CID 107107233
2-(3,3-dimethylbutylamino)-3-methylbenzonitrile
CID 107107286
2-[2-(azepan-1-yl)ethylamino]-3-methylbenzonitrile
CID 107111117
2-[2-(3-methylcyclohexyl)ethylamino]-3-nitropyridine-4-carbonitrile
CID 80712425
2-[(2-cyano-6-methylanilino)methyl]cyclopentane-1-carboxylic acid
CID 107106136
3-methyl-2-[(2-methylcyclopentyl)amino]benzonitrile
CID 107106887
2-fluoro-5-[[2-(3-methylcyclohexyl)ethylamino]methyl]benzonitrile
CID 107880249

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[2-(3-methylcyclohexyl)ethylamino]benzonitrile?
The IUPAC name of 3-methyl-2-[2-(3-methylcyclohexyl)ethylamino]benzonitrile (CID 107106941) is 3-methyl-2-[2-(3-methylcyclohexyl)ethylamino]benzonitrile.
What is the SMILES notation for 3-methyl-2-[2-(3-methylcyclohexyl)ethylamino]benzonitrile?
The canonical SMILES for 3-methyl-2-[2-(3-methylcyclohexyl)ethylamino]benzonitrile is Cc1cccc(C#N)c1NCCC1CCCC(C)C1.
What is the InChIKey of 3-methyl-2-[2-(3-methylcyclohexyl)ethylamino]benzonitrile?
The InChIKey is OFDMLIDAJSLLRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2/c1-13-5-3-7-15(11-13)9-10-19-17-14(2)6-4-8-16(17)12-18/h4,6,8,13,15,19H,3,5,7,9-11H2,1-2H3.
What are the key properties of 3-methyl-2-[2-(3-methylcyclohexyl)ethylamino]benzonitrile?
3-methyl-2-[2-(3-methylcyclohexyl)ethylamino]benzonitrile has a molecular weight of 256.39 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[2-(3-methylcyclohexyl)ethylamino]benzonitrile is sourced from PubChem (CID 107106941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).