3-[[(1R,5S)-5-hydroxy-1,3,3-trimethylcyclohexyl]methylamino]benzonitrile

C17H24N2O — CID 70681013

IUPAC3-[[(1R,5S)-5-hydroxy-1,3,3-trimethylcyclohexyl]methylamino]benzonitrile
SMILESCC1(C)C[C@H](O)C[C@](C)(CNc2cccc(C#N)c2)C1
InChIInChI=1S/C17H24N2O/c1-16(2)8-15(20)9-17(3,11-16)12-19-14-6-4-5-13(7-14)10-18/h4-7,15,19-20H,8-9,11-12H2,1-3H3/t15-,17-/m0/s1
InChIKeyJPNMYEHOAXUXDO-RDJZCZTQSA-N
MW272.39 g/mol
LogP3.55
Rot. Bonds3

About 3-[[(1R,5S)-5-hydroxy-1,3,3-trimethylcyclohexyl]methylamino]benzonitrile

3-[[(1R,5S)-5-hydroxy-1,3,3-trimethylcyclohexyl]methylamino]benzonitrile (PubChem CID 70681013) has the molecular formula C17H24N2O and a molecular weight of 272.39 g/mol. Its IUPAC name is 3-[[(1R,5S)-5-hydroxy-1,3,3-trimethylcyclohexyl]methylamino]benzonitrile.

Molecular Properties

Compound Name3-[[(1R,5S)-5-hydroxy-1,3,3-trimethylcyclohexyl]methylamino]benzonitrile
PubChem CID70681013
Molecular FormulaC17H24N2O
Molecular Weight272.39 g/mol
Exact Mass272.19
IUPAC Name3-[[(1R,5S)-5-hydroxy-1,3,3-trimethylcyclohexyl]methylamino]benzonitrile
SMILESCC1(C)C[C@H](O)C[C@](C)(CNc2cccc(C#N)c2)C1
InChIInChI=1S/C17H24N2O/c1-16(2)8-15(20)9-17(3,11-16)12-19-14-6-4-5-13(7-14)10-18/h4-7,15,19-20H,8-9,11-12H2,1-3H3/t15-,17-/m0/s1
InChIKeyJPNMYEHOAXUXDO-RDJZCZTQSA-N
XLogP3.55
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1R,5S)-5-hydroxy-1,3,3-trimethylcyclohexyl]methylamino]benzonitrile?
The IUPAC name of 3-[[(1R,5S)-5-hydroxy-1,3,3-trimethylcyclohexyl]methylamino]benzonitrile (CID 70681013) is 3-[[(1R,5S)-5-hydroxy-1,3,3-trimethylcyclohexyl]methylamino]benzonitrile.
What is the SMILES notation for 3-[[(1R,5S)-5-hydroxy-1,3,3-trimethylcyclohexyl]methylamino]benzonitrile?
The canonical SMILES for 3-[[(1R,5S)-5-hydroxy-1,3,3-trimethylcyclohexyl]methylamino]benzonitrile is CC1(C)C[C@H](O)C[C@](C)(CNc2cccc(C#N)c2)C1.
What is the InChIKey of 3-[[(1R,5S)-5-hydroxy-1,3,3-trimethylcyclohexyl]methylamino]benzonitrile?
The InChIKey is JPNMYEHOAXUXDO-RDJZCZTQSA-N. The full InChI is InChI=1S/C17H24N2O/c1-16(2)8-15(20)9-17(3,11-16)12-19-14-6-4-5-13(7-14)10-18/h4-7,15,19-20H,8-9,11-12H2,1-3H3/t15-,17-/m0/s1.
What are the key properties of 3-[[(1R,5S)-5-hydroxy-1,3,3-trimethylcyclohexyl]methylamino]benzonitrile?
3-[[(1R,5S)-5-hydroxy-1,3,3-trimethylcyclohexyl]methylamino]benzonitrile has a molecular weight of 272.39 g/mol, XLogP of 3.55, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R,5S)-5-hydroxy-1,3,3-trimethylcyclohexyl]methylamino]benzonitrile is sourced from PubChem (CID 70681013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).