4-[[1-(hydroxymethyl)cyclohexyl]amino]-3-methylbenzonitrile

C15H20N2O — CID 62521501

IUPAC4-[[1-(hydroxymethyl)cyclohexyl]amino]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1NC1(CO)CCCCC1
InChIInChI=1S/C15H20N2O/c1-12-9-13(10-16)5-6-14(12)17-15(11-18)7-3-2-4-8-15/h5-6,9,17-18H,2-4,7-8,11H2,1H3
InChIKeyKSERZDCADFKTHN-UHFFFAOYSA-N
MW244.34 g/mol
LogP2.97
Rot. Bonds3

About 4-[[1-(hydroxymethyl)cyclohexyl]amino]-3-methylbenzonitrile

4-[[1-(hydroxymethyl)cyclohexyl]amino]-3-methylbenzonitrile (PubChem CID 62521501) has the molecular formula C15H20N2O and a molecular weight of 244.34 g/mol. Its IUPAC name is 4-[[1-(hydroxymethyl)cyclohexyl]amino]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[[1-(hydroxymethyl)cyclohexyl]amino]-3-methylbenzonitrile
PubChem CID62521501
Molecular FormulaC15H20N2O
Molecular Weight244.34 g/mol
Exact Mass244.16
IUPAC Name4-[[1-(hydroxymethyl)cyclohexyl]amino]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1NC1(CO)CCCCC1
InChIInChI=1S/C15H20N2O/c1-12-9-13(10-16)5-6-14(12)17-15(11-18)7-3-2-4-8-15/h5-6,9,17-18H,2-4,7-8,11H2,1H3
InChIKeyKSERZDCADFKTHN-UHFFFAOYSA-N
XLogP2.97
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-4-[[1-(hydroxymethyl)cyclohexyl]amino]benzonitrile
CID 82810399
5-amino-2-[[1-(hydroxymethyl)cyclohexyl]amino]benzonitrile
CID 55087026
3-bromo-4-[[4-(hydroxymethyl)oxan-4-yl]amino]benzonitrile
CID 114170315
4-bromo-2-[[1-(hydroxymethyl)cyclohexyl]amino]benzonitrile
CID 114905281
4-amino-3-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]benzonitrile
CID 104711878
4-chloro-2-[[1-(hydroxymethyl)cyclopentyl]amino]benzonitrile
CID 63083467
4-cyano-N-[1-(hydroxymethyl)cyclopropyl]-2-methylbenzenesulfonamide
CID 103916503
4-[[[1-(hydroxymethyl)cyclopentyl]methylamino]methyl]-3-methylbenzonitrile
CID 114480615
3-methyl-4-(methylamino)benzonitrile
CID 23343732
3-[[1-(hydroxymethyl)cyclopropyl]amino]benzonitrile
CID 102817459
3-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-4-nitrobenzonitrile
CID 104713642
5-cyano-N-[1-(hydroxymethyl)cyclopropyl]-2-methylbenzenesulfonamide
CID 115902839

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(hydroxymethyl)cyclohexyl]amino]-3-methylbenzonitrile?
The IUPAC name of 4-[[1-(hydroxymethyl)cyclohexyl]amino]-3-methylbenzonitrile (CID 62521501) is 4-[[1-(hydroxymethyl)cyclohexyl]amino]-3-methylbenzonitrile.
What is the SMILES notation for 4-[[1-(hydroxymethyl)cyclohexyl]amino]-3-methylbenzonitrile?
The canonical SMILES for 4-[[1-(hydroxymethyl)cyclohexyl]amino]-3-methylbenzonitrile is Cc1cc(C#N)ccc1NC1(CO)CCCCC1.
What is the InChIKey of 4-[[1-(hydroxymethyl)cyclohexyl]amino]-3-methylbenzonitrile?
The InChIKey is KSERZDCADFKTHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O/c1-12-9-13(10-16)5-6-14(12)17-15(11-18)7-3-2-4-8-15/h5-6,9,17-18H,2-4,7-8,11H2,1H3.
What are the key properties of 4-[[1-(hydroxymethyl)cyclohexyl]amino]-3-methylbenzonitrile?
4-[[1-(hydroxymethyl)cyclohexyl]amino]-3-methylbenzonitrile has a molecular weight of 244.34 g/mol, XLogP of 2.97, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(hydroxymethyl)cyclohexyl]amino]-3-methylbenzonitrile is sourced from PubChem (CID 62521501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).