2-[(3-hydroxycyclohexyl)methylamino]-4-methylbenzonitrile

C15H20N2O — CID 114147390

IUPAC2-[(3-hydroxycyclohexyl)methylamino]-4-methylbenzonitrile
SMILESCc1ccc(C#N)c(NCC2CCCC(O)C2)c1
InChIInChI=1S/C15H20N2O/c1-11-5-6-13(9-16)15(7-11)17-10-12-3-2-4-14(18)8-12/h5-7,12,14,17-18H,2-4,8,10H2,1H3
InChIKeyPLDPWFPOTXOWHZ-UHFFFAOYSA-N
MW244.34 g/mol
LogP2.83
Rot. Bonds3

About 2-[(3-hydroxycyclohexyl)methylamino]-4-methylbenzonitrile

2-[(3-hydroxycyclohexyl)methylamino]-4-methylbenzonitrile (PubChem CID 114147390) has the molecular formula C15H20N2O and a molecular weight of 244.34 g/mol. Its IUPAC name is 2-[(3-hydroxycyclohexyl)methylamino]-4-methylbenzonitrile.

Molecular Properties

Compound Name2-[(3-hydroxycyclohexyl)methylamino]-4-methylbenzonitrile
PubChem CID114147390
Molecular FormulaC15H20N2O
Molecular Weight244.34 g/mol
Exact Mass244.16
IUPAC Name2-[(3-hydroxycyclohexyl)methylamino]-4-methylbenzonitrile
SMILESCc1ccc(C#N)c(NCC2CCCC(O)C2)c1
InChIInChI=1S/C15H20N2O/c1-11-5-6-13(9-16)15(7-11)17-10-12-3-2-4-14(18)8-12/h5-7,12,14,17-18H,2-4,8,10H2,1H3
InChIKeyPLDPWFPOTXOWHZ-UHFFFAOYSA-N
XLogP2.83
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 ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(cyclohexylmethylamino)-4-methylbenzonitrile
CID 62308973
2-[(3-hydroxycyclohexyl)methylamino]-6-methylpyridine-3-carbonitrile
CID 103878080
4-chloro-2-[(3-hydroxycyclopentyl)methylamino]benzonitrile
CID 103269778
3-chloro-4-[(3-hydroxycyclohexyl)methylamino]benzonitrile
CID 114147400
4-methyl-2-(oxan-2-ylmethylamino)benzonitrile
CID 62307968
4-[(3-hydroxycyclohexyl)methylamino]-3-methylbenzoic acid
CID 114148427
4-[(3-hydroxycyclopentyl)methylamino]naphthalene-1-carbonitrile
CID 106128337
3-[[(2,4-dimethylphenyl)methylamino]methyl]cyclohexan-1-ol
CID 103699981
3-[[(2-fluoro-5-methylphenyl)methylamino]methyl]cyclohexan-1-ol
CID 113243257
4-[(3-hydroxycyclohexyl)methylamino]pyridine-2-carbonitrile
CID 106129313
1-(2-fluoro-5-methylphenyl)-3-[(3-hydroxycyclohexyl)methyl]urea
CID 111473171
2-fluoro-4-[(3-hydroxycyclopentyl)methylamino]benzonitrile
CID 106136057

Frequently Asked Questions

What is the IUPAC name of 2-[(3-hydroxycyclohexyl)methylamino]-4-methylbenzonitrile?
The IUPAC name of 2-[(3-hydroxycyclohexyl)methylamino]-4-methylbenzonitrile (CID 114147390) is 2-[(3-hydroxycyclohexyl)methylamino]-4-methylbenzonitrile.
What is the SMILES notation for 2-[(3-hydroxycyclohexyl)methylamino]-4-methylbenzonitrile?
The canonical SMILES for 2-[(3-hydroxycyclohexyl)methylamino]-4-methylbenzonitrile is Cc1ccc(C#N)c(NCC2CCCC(O)C2)c1.
What is the InChIKey of 2-[(3-hydroxycyclohexyl)methylamino]-4-methylbenzonitrile?
The InChIKey is PLDPWFPOTXOWHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O/c1-11-5-6-13(9-16)15(7-11)17-10-12-3-2-4-14(18)8-12/h5-7,12,14,17-18H,2-4,8,10H2,1H3.
What are the key properties of 2-[(3-hydroxycyclohexyl)methylamino]-4-methylbenzonitrile?
2-[(3-hydroxycyclohexyl)methylamino]-4-methylbenzonitrile has a molecular weight of 244.34 g/mol, XLogP of 2.83, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-hydroxycyclohexyl)methylamino]-4-methylbenzonitrile is sourced from PubChem (CID 114147390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).