(2R)-2-(azepan-1-yl)-2-(3-hydroxyphenyl)acetonitrile

C14H18N2O — CID 9179426

IUPAC(2R)-2-(azepan-1-yl)-2-(3-hydroxyphenyl)acetonitrile
SMILESN#C[C@@H](c1cccc(O)c1)N1CCCCCC1
InChIInChI=1S/C14H18N2O/c15-11-14(12-6-5-7-13(17)10-12)16-8-3-1-2-4-9-16/h5-7,10,14,17H,1-4,8-9H2/t14-/m0/s1
InChIKeyTUWGZUVCOJRQQU-AWEZNQCLSA-N
MW230.31 g/mol
LogP2.83
Rot. Bonds2

About (2R)-2-(azepan-1-yl)-2-(3-hydroxyphenyl)acetonitrile

(2R)-2-(azepan-1-yl)-2-(3-hydroxyphenyl)acetonitrile (PubChem CID 9179426) has the molecular formula C14H18N2O and a molecular weight of 230.31 g/mol. Its IUPAC name is (2R)-2-(azepan-1-yl)-2-(3-hydroxyphenyl)acetonitrile.

Molecular Properties

Compound Name(2R)-2-(azepan-1-yl)-2-(3-hydroxyphenyl)acetonitrile
PubChem CID9179426
Molecular FormulaC14H18N2O
Molecular Weight230.31 g/mol
Exact Mass230.14
IUPAC Name(2R)-2-(azepan-1-yl)-2-(3-hydroxyphenyl)acetonitrile
SMILESN#C[C@@H](c1cccc(O)c1)N1CCCCCC1
InChIInChI=1S/C14H18N2O/c15-11-14(12-6-5-7-13(17)10-12)16-8-3-1-2-4-9-16/h5-7,10,14,17H,1-4,8-9H2/t14-/m0/s1
InChIKeyTUWGZUVCOJRQQU-AWEZNQCLSA-N
XLogP2.83
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(azepan-1-yl)-2-(3-nitrophenyl)acetonitrile
CID 84756567
2-(3-nitrophenyl)-2-piperidin-1-ylacetonitrile
CID 84757733
3-(1-pyrrolidin-1-ylethyl)phenol
CID 13017918
2-naphthalen-2-yl-2-pyrrolidin-1-ylacetonitrile
CID 43802813
2-(4-hydroxy-3,5-dimethylphenyl)-2-piperidin-1-ylacetonitrile
CID 43802879
2-pyrrolidin-1-yl-2-[3-(trifluoromethoxy)phenyl]acetonitrile
CID 107105039
3-(2-amino-1-pyrrolidin-1-ylethyl)phenol
CID 16790598
2-(azepan-1-yl)-2-(3-fluoro-4-methylphenyl)acetonitrile
CID 63648803
2-(4-phenylphenyl)-2-pyrrolidin-1-ylacetonitrile
CID 43802794
2-(4-ethoxy-3-methoxyphenyl)-2-piperidin-1-ylacetonitrile
CID 3161849
2-(3-bromo-4-methoxyphenyl)-2-piperidin-1-ylacetonitrile
CID 61036586
(2S)-2-morpholin-4-yl-2-[3-(trifluoromethyl)phenyl]acetonitrile
CID 1487174

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(azepan-1-yl)-2-(3-hydroxyphenyl)acetonitrile?
The IUPAC name of (2R)-2-(azepan-1-yl)-2-(3-hydroxyphenyl)acetonitrile (CID 9179426) is (2R)-2-(azepan-1-yl)-2-(3-hydroxyphenyl)acetonitrile.
What is the SMILES notation for (2R)-2-(azepan-1-yl)-2-(3-hydroxyphenyl)acetonitrile?
The canonical SMILES for (2R)-2-(azepan-1-yl)-2-(3-hydroxyphenyl)acetonitrile is N#C[C@@H](c1cccc(O)c1)N1CCCCCC1.
What is the InChIKey of (2R)-2-(azepan-1-yl)-2-(3-hydroxyphenyl)acetonitrile?
The InChIKey is TUWGZUVCOJRQQU-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H18N2O/c15-11-14(12-6-5-7-13(17)10-12)16-8-3-1-2-4-9-16/h5-7,10,14,17H,1-4,8-9H2/t14-/m0/s1.
What are the key properties of (2R)-2-(azepan-1-yl)-2-(3-hydroxyphenyl)acetonitrile?
(2R)-2-(azepan-1-yl)-2-(3-hydroxyphenyl)acetonitrile has a molecular weight of 230.31 g/mol, XLogP of 2.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(azepan-1-yl)-2-(3-hydroxyphenyl)acetonitrile is sourced from PubChem (CID 9179426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).