2-[(1-hydroxy-4-methylcyclohexyl)methylamino]cycloheptane-1-carbonitrile

C16H28N2O — CID 65116579

IUPAC2-[(1-hydroxy-4-methylcyclohexyl)methylamino]cycloheptane-1-carbonitrile
SMILESCC1CCC(O)(CNC2CCCCCC2C#N)CC1
InChIInChI=1S/C16H28N2O/c1-13-7-9-16(19,10-8-13)12-18-15-6-4-2-3-5-14(15)11-17/h13-15,18-19H,2-10,12H2,1H3
InChIKeyGUMVLHBWXXBBFA-UHFFFAOYSA-N
MW264.41 g/mol
LogP2.99
Rot. Bonds3

About 2-[(1-hydroxy-4-methylcyclohexyl)methylamino]cycloheptane-1-carbonitrile

2-[(1-hydroxy-4-methylcyclohexyl)methylamino]cycloheptane-1-carbonitrile (PubChem CID 65116579) has the molecular formula C16H28N2O and a molecular weight of 264.41 g/mol. Its IUPAC name is 2-[(1-hydroxy-4-methylcyclohexyl)methylamino]cycloheptane-1-carbonitrile.

Molecular Properties

Compound Name2-[(1-hydroxy-4-methylcyclohexyl)methylamino]cycloheptane-1-carbonitrile
PubChem CID65116579
Molecular FormulaC16H28N2O
Molecular Weight264.41 g/mol
Exact Mass264.22
IUPAC Name2-[(1-hydroxy-4-methylcyclohexyl)methylamino]cycloheptane-1-carbonitrile
SMILESCC1CCC(O)(CNC2CCCCCC2C#N)CC1
InChIInChI=1S/C16H28N2O/c1-13-7-9-16(19,10-8-13)12-18-15-6-4-2-3-5-14(15)11-17/h13-15,18-19H,2-10,12H2,1H3
InChIKeyGUMVLHBWXXBBFA-UHFFFAOYSA-N
XLogP2.99
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(1-methylcyclohexyl)methylamino]cyclohexane-1-carbonitrile
CID 114094873
2-[(1-methoxycyclobutyl)methylamino]cycloheptane-1-carbonitrile
CID 114119443
2-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]cyclohexane-1-carbonitrile
CID 62743346
2-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]cycloheptane-1-carbonitrile
CID 114756575
2-[(1-methylcyclobutyl)methylamino]cyclopentane-1-carbonitrile
CID 103917793
2-[(2-methylthiolan-2-yl)methylamino]cycloheptane-1-carbonitrile
CID 80723726
1-[(cyclobutylamino)methyl]-4-methylcyclohexan-1-ol
CID 65115377
4-methyl-1-[[(2-methylsulfonylcyclopentyl)amino]methyl]cyclohexan-1-ol
CID 65115654
2-(2-hydroxyethylamino)cycloheptane-1-carbonitrile
CID 62741123
1-[[[(1S,2S)-2-methylcyclopentyl]amino]methyl]cyclohexan-1-ol
CID 95377558
2-(2-hydroxypropylamino)cycloheptane-1-carbonitrile
CID 62741297
1-[(cyclopropylamino)methyl]-4-methylcycloheptan-1-ol
CID 65082633

Frequently Asked Questions

What is the IUPAC name of 2-[(1-hydroxy-4-methylcyclohexyl)methylamino]cycloheptane-1-carbonitrile?
The IUPAC name of 2-[(1-hydroxy-4-methylcyclohexyl)methylamino]cycloheptane-1-carbonitrile (CID 65116579) is 2-[(1-hydroxy-4-methylcyclohexyl)methylamino]cycloheptane-1-carbonitrile.
What is the SMILES notation for 2-[(1-hydroxy-4-methylcyclohexyl)methylamino]cycloheptane-1-carbonitrile?
The canonical SMILES for 2-[(1-hydroxy-4-methylcyclohexyl)methylamino]cycloheptane-1-carbonitrile is CC1CCC(O)(CNC2CCCCCC2C#N)CC1.
What is the InChIKey of 2-[(1-hydroxy-4-methylcyclohexyl)methylamino]cycloheptane-1-carbonitrile?
The InChIKey is GUMVLHBWXXBBFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O/c1-13-7-9-16(19,10-8-13)12-18-15-6-4-2-3-5-14(15)11-17/h13-15,18-19H,2-10,12H2,1H3.
What are the key properties of 2-[(1-hydroxy-4-methylcyclohexyl)methylamino]cycloheptane-1-carbonitrile?
2-[(1-hydroxy-4-methylcyclohexyl)methylamino]cycloheptane-1-carbonitrile has a molecular weight of 264.41 g/mol, XLogP of 2.99, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-hydroxy-4-methylcyclohexyl)methylamino]cycloheptane-1-carbonitrile is sourced from PubChem (CID 65116579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).