2-[[(5R)-5-hydroxy-3,3-dimethylazepan-1-yl]methyl]benzonitrile

C16H22N2O — CID 129487949

IUPAC2-[[(5R)-5-hydroxy-3,3-dimethylazepan-1-yl]methyl]benzonitrile
SMILESCC1(C)C[C@@H](O)CCN(Cc2ccccc2C#N)C1
InChIInChI=1S/C16H22N2O/c1-16(2)9-15(19)7-8-18(12-16)11-14-6-4-3-5-13(14)10-17/h3-6,15,19H,7-9,11-12H2,1-2H3/t15-/m0/s1
InChIKeyASXLMSZKVNOKNC-HNNXBMFYSA-N
MW258.37 g/mol
LogP2.54
Rot. Bonds2

About 2-[[(5R)-5-hydroxy-3,3-dimethylazepan-1-yl]methyl]benzonitrile

2-[[(5R)-5-hydroxy-3,3-dimethylazepan-1-yl]methyl]benzonitrile (PubChem CID 129487949) has the molecular formula C16H22N2O and a molecular weight of 258.37 g/mol. Its IUPAC name is 2-[[(5R)-5-hydroxy-3,3-dimethylazepan-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[(5R)-5-hydroxy-3,3-dimethylazepan-1-yl]methyl]benzonitrile
PubChem CID129487949
Molecular FormulaC16H22N2O
Molecular Weight258.37 g/mol
Exact Mass258.17
IUPAC Name2-[[(5R)-5-hydroxy-3,3-dimethylazepan-1-yl]methyl]benzonitrile
SMILESCC1(C)C[C@@H](O)CCN(Cc2ccccc2C#N)C1
InChIInChI=1S/C16H22N2O/c1-16(2)9-15(19)7-8-18(12-16)11-14-6-4-3-5-13(14)10-17/h3-6,15,19H,7-9,11-12H2,1-2H3/t15-/m0/s1
InChIKeyASXLMSZKVNOKNC-HNNXBMFYSA-N
XLogP2.54
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[(5R)-5-hydroxy-3,3-dimethylazepan-1-yl]methyl]benzonitrile?
The IUPAC name of 2-[[(5R)-5-hydroxy-3,3-dimethylazepan-1-yl]methyl]benzonitrile (CID 129487949) is 2-[[(5R)-5-hydroxy-3,3-dimethylazepan-1-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[(5R)-5-hydroxy-3,3-dimethylazepan-1-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[(5R)-5-hydroxy-3,3-dimethylazepan-1-yl]methyl]benzonitrile is CC1(C)C[C@@H](O)CCN(Cc2ccccc2C#N)C1.
What is the InChIKey of 2-[[(5R)-5-hydroxy-3,3-dimethylazepan-1-yl]methyl]benzonitrile?
The InChIKey is ASXLMSZKVNOKNC-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H22N2O/c1-16(2)9-15(19)7-8-18(12-16)11-14-6-4-3-5-13(14)10-17/h3-6,15,19H,7-9,11-12H2,1-2H3/t15-/m0/s1.
What are the key properties of 2-[[(5R)-5-hydroxy-3,3-dimethylazepan-1-yl]methyl]benzonitrile?
2-[[(5R)-5-hydroxy-3,3-dimethylazepan-1-yl]methyl]benzonitrile has a molecular weight of 258.37 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5R)-5-hydroxy-3,3-dimethylazepan-1-yl]methyl]benzonitrile is sourced from PubChem (CID 129487949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).