3-[1-(1-phenylethylamino)ethyl]benzonitrile

C17H18N2 — CID 43755971

IUPAC3-[1-(1-phenylethylamino)ethyl]benzonitrile
SMILESCC(NC(C)c1cccc(C#N)c1)c1ccccc1
InChIInChI=1S/C17H18N2/c1-13(16-8-4-3-5-9-16)19-14(2)17-10-6-7-15(11-17)12-18/h3-11,13-14,19H,1-2H3
InChIKeyYJVGSOKUGMJXSW-UHFFFAOYSA-N
MW250.35 g/mol
LogP3.97
Rot. Bonds4

About 3-[1-(1-phenylethylamino)ethyl]benzonitrile

3-[1-(1-phenylethylamino)ethyl]benzonitrile (PubChem CID 43755971) has the molecular formula C17H18N2 and a molecular weight of 250.35 g/mol. Its IUPAC name is 3-[1-(1-phenylethylamino)ethyl]benzonitrile.

Molecular Properties

Compound Name3-[1-(1-phenylethylamino)ethyl]benzonitrile
PubChem CID43755971
Molecular FormulaC17H18N2
Molecular Weight250.35 g/mol
Exact Mass250.15
IUPAC Name3-[1-(1-phenylethylamino)ethyl]benzonitrile
SMILESCC(NC(C)c1cccc(C#N)c1)c1ccccc1
InChIInChI=1S/C17H18N2/c1-13(16-8-4-3-5-9-16)19-14(2)17-10-6-7-15(11-17)12-18/h3-11,13-14,19H,1-2H3
InChIKeyYJVGSOKUGMJXSW-UHFFFAOYSA-N
XLogP3.97
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.35
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-[1-(1-phenylethylamino)ethyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[1-[[(1S)-1-(3-methylphenyl)ethyl]amino]ethyl]benzonitrile
CID 81364071
3-[1-[1-(3-hydroxyphenyl)ethylamino]ethyl]benzonitrile
CID 43791627
3-[1-[[(1R)-1-(3-bromophenyl)ethyl]amino]ethyl]benzonitrile
CID 81382624
3-[1-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]ethyl]benzonitrile
CID 81367263
3-[1-(1-pyridin-2-ylethylamino)ethyl]benzonitrile
CID 43767322
3-[1-(4-methylpentan-2-ylamino)ethyl]benzonitrile
CID 43775771
3-(1-hydrazinylethyl)benzonitrile
CID 63990931
3-[(1S)-1-phenylethyl]benzonitrile
CID 118361851
3-[1-(3-methylpentan-2-ylamino)ethyl]benzonitrile
CID 54950155
3-[1-(cyanomethylamino)ethyl]benzonitrile
CID 130736059
3-[(1R)-1-(ethylamino)ethyl]benzonitrile
CID 93280862
3-[1-(3-cyanoanilino)ethyl]benzonitrile
CID 43762552

Frequently Asked Questions

What is the IUPAC name of 3-[1-(1-phenylethylamino)ethyl]benzonitrile?
The IUPAC name of 3-[1-(1-phenylethylamino)ethyl]benzonitrile (CID 43755971) is 3-[1-(1-phenylethylamino)ethyl]benzonitrile.
What is the SMILES notation for 3-[1-(1-phenylethylamino)ethyl]benzonitrile?
The canonical SMILES for 3-[1-(1-phenylethylamino)ethyl]benzonitrile is CC(NC(C)c1cccc(C#N)c1)c1ccccc1.
What is the InChIKey of 3-[1-(1-phenylethylamino)ethyl]benzonitrile?
The InChIKey is YJVGSOKUGMJXSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2/c1-13(16-8-4-3-5-9-16)19-14(2)17-10-6-7-15(11-17)12-18/h3-11,13-14,19H,1-2H3.
What are the key properties of 3-[1-(1-phenylethylamino)ethyl]benzonitrile?
3-[1-(1-phenylethylamino)ethyl]benzonitrile has a molecular weight of 250.35 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1-phenylethylamino)ethyl]benzonitrile is sourced from PubChem (CID 43755971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).