2-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-3-methylbenzonitrile

C16H22N2O — CID 107111129

IUPAC2-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-3-methylbenzonitrile
SMILESCc1cccc(C#N)c1NC1(CO)CCCC(C)C1
InChIInChI=1S/C16H22N2O/c1-12-5-4-8-16(9-12,11-19)18-15-13(2)6-3-7-14(15)10-17/h3,6-7,12,18-19H,4-5,8-9,11H2,1-2H3
InChIKeyKUMXGUGUXOLODB-UHFFFAOYSA-N
MW258.37 g/mol
LogP3.22
Rot. Bonds3

About 2-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-3-methylbenzonitrile

2-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-3-methylbenzonitrile (PubChem CID 107111129) has the molecular formula C16H22N2O and a molecular weight of 258.37 g/mol. Its IUPAC name is 2-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-3-methylbenzonitrile.

Molecular Properties

Compound Name2-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-3-methylbenzonitrile
PubChem CID107111129
Molecular FormulaC16H22N2O
Molecular Weight258.37 g/mol
Exact Mass258.17
IUPAC Name2-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-3-methylbenzonitrile
SMILESCc1cccc(C#N)c1NC1(CO)CCCC(C)C1
InChIInChI=1S/C16H22N2O/c1-12-5-4-8-16(9-12,11-19)18-15-13(2)6-3-7-14(15)10-17/h3,6-7,12,18-19H,4-5,8-9,11H2,1-2H3
InChIKeyKUMXGUGUXOLODB-UHFFFAOYSA-N
XLogP3.22
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-6-methylpyridine-3-carbonitrile
CID 62526707
2-chloro-4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]benzonitrile
CID 62945046
[1-(2-amino-6-chloroanilino)-3-methylcyclohexyl]methanol
CID 62551812
2-cyano-N-[1-(hydroxymethyl)-3-methylcyclohexyl]benzenesulfonamide
CID 62527401
2-chloro-6-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]pyridine-4-carbonitrile
CID 83076666
3-methyl-2-[(3-methylcyclobutyl)amino]benzonitrile
CID 107107233
3-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-4-nitrobenzonitrile
CID 104713642
2-fluoro-N-[1-(hydroxymethyl)-3-methylcyclohexyl]-3-methylbenzamide
CID 81479815
2-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]acetonitrile
CID 62553552
2-amino-N-[1-(hydroxymethyl)-3-methylcyclohexyl]-3-methylbenzamide
CID 62527090
3-methyl-2-[(4-methylcyclohexyl)methylamino]benzonitrile
CID 107106883
2-[(1-cyclopropylcyclopropyl)methylamino]-3-methylbenzonitrile
CID 114096032

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-3-methylbenzonitrile?
The IUPAC name of 2-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-3-methylbenzonitrile (CID 107111129) is 2-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-3-methylbenzonitrile.
What is the SMILES notation for 2-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-3-methylbenzonitrile?
The canonical SMILES for 2-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-3-methylbenzonitrile is Cc1cccc(C#N)c1NC1(CO)CCCC(C)C1.
What is the InChIKey of 2-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-3-methylbenzonitrile?
The InChIKey is KUMXGUGUXOLODB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c1-12-5-4-8-16(9-12,11-19)18-15-13(2)6-3-7-14(15)10-17/h3,6-7,12,18-19H,4-5,8-9,11H2,1-2H3.
What are the key properties of 2-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-3-methylbenzonitrile?
2-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-3-methylbenzonitrile has a molecular weight of 258.37 g/mol, XLogP of 3.22, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-3-methylbenzonitrile is sourced from PubChem (CID 107111129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).