(3S)-3-amino-3-(4-phenoxyphenyl)propanenitrile

C15H14N2O — CID 171260053

IUPAC(3S)-3-amino-3-(4-phenoxyphenyl)propanenitrile
SMILESN#CC[C@H](N)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C15H14N2O/c16-11-10-15(17)12-6-8-14(9-7-12)18-13-4-2-1-3-5-13/h1-9,15H,10,17H2/t15-/m0/s1
InChIKeyALOKVFJGPSXCEP-HNNXBMFYSA-N
MW238.29 g/mol
LogP3.39
Rot. Bonds4

About (3S)-3-amino-3-(4-phenoxyphenyl)propanenitrile

(3S)-3-amino-3-(4-phenoxyphenyl)propanenitrile (PubChem CID 171260053) has the molecular formula C15H14N2O and a molecular weight of 238.29 g/mol. Its IUPAC name is (3S)-3-amino-3-(4-phenoxyphenyl)propanenitrile.

Molecular Properties

Compound Name(3S)-3-amino-3-(4-phenoxyphenyl)propanenitrile
PubChem CID171260053
Molecular FormulaC15H14N2O
Molecular Weight238.29 g/mol
Exact Mass238.11
IUPAC Name(3S)-3-amino-3-(4-phenoxyphenyl)propanenitrile
SMILESN#CC[C@H](N)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C15H14N2O/c16-11-10-15(17)12-6-8-14(9-7-12)18-13-4-2-1-3-5-13/h1-9,15H,10,17H2/t15-/m0/s1
InChIKeyALOKVFJGPSXCEP-HNNXBMFYSA-N
XLogP3.39
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-amino-3-(3-phenoxyphenyl)propanenitrile
CID 171260327
2-amino-2-(4-phenoxyphenyl)ethanethiol
CID 116830487
(3S)-3-amino-3-(4-ethoxyphenyl)propanenitrile
CID 95436607
3-amino-3-(4-propan-2-ylphenyl)propanenitrile
CID 55271456
(3R)-3-amino-3-(4-bromophenyl)propanenitrile;hydrochloride
CID 162344433
(3S)-3-amino-3-(4-iodophenyl)propanenitrile;hydrochloride
CID 171259922
4-[(1S)-1-amino-2-cyanoethyl]benzoic acid
CID 130706454
(4R)-4-amino-4-(4-phenoxyphenyl)butanoic acid
CID 28744353
(1R)-1-(4-phenoxyphenyl)hexan-1-amine
CID 28979758
(3R)-3-hydroxy-4-(4-phenoxyphenyl)butanenitrile
CID 125466058
(3S)-3-amino-3-(4-ethylphenyl)propanenitrile
CID 95435347
(3R)-3-amino-3-(4-ethynylphenyl)propanenitrile
CID 130703519

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-(4-phenoxyphenyl)propanenitrile?
The IUPAC name of (3S)-3-amino-3-(4-phenoxyphenyl)propanenitrile (CID 171260053) is (3S)-3-amino-3-(4-phenoxyphenyl)propanenitrile.
What is the SMILES notation for (3S)-3-amino-3-(4-phenoxyphenyl)propanenitrile?
The canonical SMILES for (3S)-3-amino-3-(4-phenoxyphenyl)propanenitrile is N#CC[C@H](N)c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of (3S)-3-amino-3-(4-phenoxyphenyl)propanenitrile?
The InChIKey is ALOKVFJGPSXCEP-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H14N2O/c16-11-10-15(17)12-6-8-14(9-7-12)18-13-4-2-1-3-5-13/h1-9,15H,10,17H2/t15-/m0/s1.
What are the key properties of (3S)-3-amino-3-(4-phenoxyphenyl)propanenitrile?
(3S)-3-amino-3-(4-phenoxyphenyl)propanenitrile has a molecular weight of 238.29 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-(4-phenoxyphenyl)propanenitrile is sourced from PubChem (CID 171260053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).