3-[(1S)-1-phenylethyl]benzonitrile

C15H13N — CID 118361851

IUPAC3-[(1S)-1-phenylethyl]benzonitrile
SMILESC[C@@H](c1ccccc1)c1cccc(C#N)c1
InChIInChI=1S/C15H13N/c1-12(14-7-3-2-4-8-14)15-9-5-6-13(10-15)11-16/h2-10,12H,1H3/t12-/m0/s1
InChIKeyYLJVKVLLUVDNRA-LBPRGKRZSA-N
MW207.28 g/mol
LogP3.71
Rot. Bonds2

About 3-[(1S)-1-phenylethyl]benzonitrile

3-[(1S)-1-phenylethyl]benzonitrile (PubChem CID 118361851) has the molecular formula C15H13N and a molecular weight of 207.28 g/mol. Its IUPAC name is 3-[(1S)-1-phenylethyl]benzonitrile.

Molecular Properties

Compound Name3-[(1S)-1-phenylethyl]benzonitrile
PubChem CID118361851
Molecular FormulaC15H13N
Molecular Weight207.28 g/mol
Exact Mass207.10
IUPAC Name3-[(1S)-1-phenylethyl]benzonitrile
SMILESC[C@@H](c1ccccc1)c1cccc(C#N)c1
InChIInChI=1S/C15H13N/c1-12(14-7-3-2-4-8-14)15-9-5-6-13(10-15)11-16/h2-10,12H,1H3/t12-/m0/s1
InChIKeyYLJVKVLLUVDNRA-LBPRGKRZSA-N
XLogP3.71
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.28
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-[1-(4-methoxyphenyl)ethyl]benzonitrile
CID 173090876
4-[(1R)-1-phenylethyl]benzonitrile
CID 118361850
3-[1-(1-phenylethylamino)ethyl]benzonitrile
CID 43755971
3-[hydroxy(phenyl)methyl]benzonitrile
CID 19003636
3-(1-hydrazinylethyl)benzonitrile
CID 63990931
3-[bromo-(3-cyanophenyl)methyl]benzonitrile
CID 22767699
1-phenylethylbenzene
CID 142851428
1-phenylethylbenzene
CID 11918
3-[(1S)-1-amino-2-hydroxypropyl]benzonitrile
CID 131098129
3-[1-(cyanomethylamino)ethyl]benzonitrile
CID 130736059
3-[(pentan-3-ylamino)-phenylmethyl]benzonitrile
CID 139791723
3-[1-(3-cyanoanilino)ethyl]benzonitrile
CID 43762552

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-phenylethyl]benzonitrile?
The IUPAC name of 3-[(1S)-1-phenylethyl]benzonitrile (CID 118361851) is 3-[(1S)-1-phenylethyl]benzonitrile.
What is the SMILES notation for 3-[(1S)-1-phenylethyl]benzonitrile?
The canonical SMILES for 3-[(1S)-1-phenylethyl]benzonitrile is C[C@@H](c1ccccc1)c1cccc(C#N)c1.
What is the InChIKey of 3-[(1S)-1-phenylethyl]benzonitrile?
The InChIKey is YLJVKVLLUVDNRA-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H13N/c1-12(14-7-3-2-4-8-14)15-9-5-6-13(10-15)11-16/h2-10,12H,1H3/t12-/m0/s1.
What are the key properties of 3-[(1S)-1-phenylethyl]benzonitrile?
3-[(1S)-1-phenylethyl]benzonitrile has a molecular weight of 207.28 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-phenylethyl]benzonitrile is sourced from PubChem (CID 118361851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).