2-[[1-(hydroxymethyl)cyclohexyl]methylamino]-5-methylbenzonitrile

C16H22N2O — CID 107927763

IUPAC2-[[1-(hydroxymethyl)cyclohexyl]methylamino]-5-methylbenzonitrile
SMILESCc1ccc(NCC2(CO)CCCCC2)c(C#N)c1
InChIInChI=1S/C16H22N2O/c1-13-5-6-15(14(9-13)10-17)18-11-16(12-19)7-3-2-4-8-16/h5-6,9,18-19H,2-4,7-8,11-12H2,1H3
InChIKeyRFLIIXVOOYQFDQ-UHFFFAOYSA-N
MW258.36 g/mol
LogP3.22
Rot. Bonds4

About 2-[[1-(hydroxymethyl)cyclohexyl]methylamino]-5-methylbenzonitrile

2-[[1-(hydroxymethyl)cyclohexyl]methylamino]-5-methylbenzonitrile (PubChem CID 107927763) has the molecular formula C16H22N2O and a molecular weight of 258.36 g/mol. Its IUPAC name is 2-[[1-(hydroxymethyl)cyclohexyl]methylamino]-5-methylbenzonitrile.

Molecular Properties

Compound Name2-[[1-(hydroxymethyl)cyclohexyl]methylamino]-5-methylbenzonitrile
PubChem CID107927763
Molecular FormulaC16H22N2O
Molecular Weight258.36 g/mol
Exact Mass258.17
IUPAC Name2-[[1-(hydroxymethyl)cyclohexyl]methylamino]-5-methylbenzonitrile
SMILESCc1ccc(NCC2(CO)CCCCC2)c(C#N)c1
InChIInChI=1S/C16H22N2O/c1-13-5-6-15(14(9-13)10-17)18-11-16(12-19)7-3-2-4-8-16/h5-6,9,18-19H,2-4,7-8,11-12H2,1H3
InChIKeyRFLIIXVOOYQFDQ-UHFFFAOYSA-N
XLogP3.22
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(1-hydroxycycloheptyl)methylamino]-5-methylbenzonitrile
CID 107931306
5-chloro-2-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzonitrile
CID 112697546
2-[(1-hydroxycyclopentyl)methylamino]-5-methylbenzonitrile
CID 107931300
5-fluoro-2-[[1-(hydroxymethyl)cyclopropyl]methylamino]benzonitrile
CID 79479526
4-bromo-2-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzonitrile
CID 114902140
2-[[1-(hydroxymethyl)cyclopentyl]methylamino]-5-methylbenzoic acid
CID 115360531
2-bromo-3-fluoro-4-[[1-(hydroxymethyl)cyclopentyl]methylamino]benzonitrile
CID 107533899
2-amino-3-[[1-(hydroxymethyl)cyclopentyl]methylamino]benzonitrile
CID 113444816
2-[(4-ethyl-1-hydroxycyclohexyl)methylamino]-5-methylbenzonitrile
CID 107931305
4-[[1-(hydroxymethyl)cyclohexyl]methylamino]-3-methylbenzamide
CID 81413360
5-chloro-2-[[1-(2-hydroxyethyl)cyclobutyl]methylamino]benzonitrile
CID 133376054
2-(3-hydroxypropylamino)-5-methylbenzonitrile
CID 107927398

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(hydroxymethyl)cyclohexyl]methylamino]-5-methylbenzonitrile?
The IUPAC name of 2-[[1-(hydroxymethyl)cyclohexyl]methylamino]-5-methylbenzonitrile (CID 107927763) is 2-[[1-(hydroxymethyl)cyclohexyl]methylamino]-5-methylbenzonitrile.
What is the SMILES notation for 2-[[1-(hydroxymethyl)cyclohexyl]methylamino]-5-methylbenzonitrile?
The canonical SMILES for 2-[[1-(hydroxymethyl)cyclohexyl]methylamino]-5-methylbenzonitrile is Cc1ccc(NCC2(CO)CCCCC2)c(C#N)c1.
What is the InChIKey of 2-[[1-(hydroxymethyl)cyclohexyl]methylamino]-5-methylbenzonitrile?
The InChIKey is RFLIIXVOOYQFDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c1-13-5-6-15(14(9-13)10-17)18-11-16(12-19)7-3-2-4-8-16/h5-6,9,18-19H,2-4,7-8,11-12H2,1H3.
What are the key properties of 2-[[1-(hydroxymethyl)cyclohexyl]methylamino]-5-methylbenzonitrile?
2-[[1-(hydroxymethyl)cyclohexyl]methylamino]-5-methylbenzonitrile has a molecular weight of 258.36 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(hydroxymethyl)cyclohexyl]methylamino]-5-methylbenzonitrile is sourced from PubChem (CID 107927763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).