3-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]pentanenitrile

C13H24N2O — CID 62552508

IUPAC3-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]pentanenitrile
SMILESCCC(CC#N)NC1(CO)CCC(C)CC1
InChIInChI=1S/C13H24N2O/c1-3-12(6-9-14)15-13(10-16)7-4-11(2)5-8-13/h11-12,15-16H,3-8,10H2,1-2H3
InChIKeySPYWUWGIYZJLCP-UHFFFAOYSA-N
MW224.35 g/mol
LogP2.21
Rot. Bonds5

About 3-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]pentanenitrile

3-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]pentanenitrile (PubChem CID 62552508) has the molecular formula C13H24N2O and a molecular weight of 224.35 g/mol. Its IUPAC name is 3-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]pentanenitrile.

Molecular Properties

Compound Name3-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]pentanenitrile
PubChem CID62552508
Molecular FormulaC13H24N2O
Molecular Weight224.35 g/mol
Exact Mass224.19
IUPAC Name3-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]pentanenitrile
SMILESCCC(CC#N)NC1(CO)CCC(C)CC1
InChIInChI=1S/C13H24N2O/c1-3-12(6-9-14)15-13(10-16)7-4-11(2)5-8-13/h11-12,15-16H,3-8,10H2,1-2H3
InChIKeySPYWUWGIYZJLCP-UHFFFAOYSA-N
XLogP2.21
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.35
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]pentanenitrile?
The IUPAC name of 3-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]pentanenitrile (CID 62552508) is 3-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]pentanenitrile.
What is the SMILES notation for 3-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]pentanenitrile?
The canonical SMILES for 3-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]pentanenitrile is CCC(CC#N)NC1(CO)CCC(C)CC1.
What is the InChIKey of 3-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]pentanenitrile?
The InChIKey is SPYWUWGIYZJLCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O/c1-3-12(6-9-14)15-13(10-16)7-4-11(2)5-8-13/h11-12,15-16H,3-8,10H2,1-2H3.
What are the key properties of 3-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]pentanenitrile?
3-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]pentanenitrile has a molecular weight of 224.35 g/mol, XLogP of 2.21, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]pentanenitrile is sourced from PubChem (CID 62552508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).