4-[[[(1R)-1-(2-methylphenyl)ethyl]amino]methyl]benzonitrile

C17H18N2 — CID 28652871

IUPAC4-[[[(1R)-1-(2-methylphenyl)ethyl]amino]methyl]benzonitrile
SMILESCc1ccccc1[C@@H](C)NCc1ccc(C#N)cc1
InChIInChI=1S/C17H18N2/c1-13-5-3-4-6-17(13)14(2)19-12-16-9-7-15(11-18)8-10-16/h3-10,14,19H,12H2,1-2H3/t14-/m1/s1
InChIKeyMRHLVHRUJCJGOQ-CQSZACIVSA-N
MW250.35 g/mol
LogP3.72
Rot. Bonds4

About 4-[[[(1R)-1-(2-methylphenyl)ethyl]amino]methyl]benzonitrile

4-[[[(1R)-1-(2-methylphenyl)ethyl]amino]methyl]benzonitrile (PubChem CID 28652871) has the molecular formula C17H18N2 and a molecular weight of 250.35 g/mol. Its IUPAC name is 4-[[[(1R)-1-(2-methylphenyl)ethyl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[[(1R)-1-(2-methylphenyl)ethyl]amino]methyl]benzonitrile
PubChem CID28652871
Molecular FormulaC17H18N2
Molecular Weight250.35 g/mol
Exact Mass250.15
IUPAC Name4-[[[(1R)-1-(2-methylphenyl)ethyl]amino]methyl]benzonitrile
SMILESCc1ccccc1[C@@H](C)NCc1ccc(C#N)cc1
InChIInChI=1S/C17H18N2/c1-13-5-3-4-6-17(13)14(2)19-12-16-9-7-15(11-18)8-10-16/h3-10,14,19H,12H2,1-2H3/t14-/m1/s1
InChIKeyMRHLVHRUJCJGOQ-CQSZACIVSA-N
XLogP3.72
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 ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-[[[(1R)-1-(2-methylphenyl)ethyl]amino]methyl]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

(1R)-1-(2-methylphenyl)-N-[[4-(2-methylpropyl)phenyl]methyl]ethanamine
CID 81353811
(1S)-N-[[4-(difluoromethyl)phenyl]methyl]-1-(2-methylphenyl)ethanamine
CID 115524148
4-[[1-(2-methylphenyl)propan-2-ylamino]methyl]benzonitrile
CID 60943745
2-[[[(1R)-1-(2-methylphenyl)ethyl]amino]methyl]benzonitrile
CID 107935967
4-[1-[[(1R)-1-(2-methylphenyl)ethyl]amino]ethyl]benzonitrile
CID 81373534
(1R)-1-(2-methylphenyl)-N-[(4-prop-2-enoxyphenyl)methyl]ethanamine
CID 28556156
(1R)-N-[(4-bromo-3-methylphenyl)methyl]-1-(2-methylphenyl)ethanamine
CID 81373666
4-[[[(1R)-1-(3-methylphenyl)ethyl]amino]methyl]benzonitrile
CID 81364333
(1S)-N-[(3,4-dibromophenyl)methyl]-1-(2-methylphenyl)ethanamine
CID 104865448
(1R)-N-[(3-chloro-4-methylphenyl)methyl]-1-(2-methylphenyl)ethanamine
CID 106816985
(1S)-N-[(3,4-difluorophenyl)methyl]-1-(2-methylphenyl)ethanamine
CID 28652647
5-[[[(1S)-1-(2-methylphenyl)ethyl]amino]methyl]thiophene-2-carbonitrile
CID 104865144

Frequently Asked Questions

What is the IUPAC name of 4-[[[(1R)-1-(2-methylphenyl)ethyl]amino]methyl]benzonitrile?
The IUPAC name of 4-[[[(1R)-1-(2-methylphenyl)ethyl]amino]methyl]benzonitrile (CID 28652871) is 4-[[[(1R)-1-(2-methylphenyl)ethyl]amino]methyl]benzonitrile.
What is the SMILES notation for 4-[[[(1R)-1-(2-methylphenyl)ethyl]amino]methyl]benzonitrile?
The canonical SMILES for 4-[[[(1R)-1-(2-methylphenyl)ethyl]amino]methyl]benzonitrile is Cc1ccccc1[C@@H](C)NCc1ccc(C#N)cc1.
What is the InChIKey of 4-[[[(1R)-1-(2-methylphenyl)ethyl]amino]methyl]benzonitrile?
The InChIKey is MRHLVHRUJCJGOQ-CQSZACIVSA-N. The full InChI is InChI=1S/C17H18N2/c1-13-5-3-4-6-17(13)14(2)19-12-16-9-7-15(11-18)8-10-16/h3-10,14,19H,12H2,1-2H3/t14-/m1/s1.
What are the key properties of 4-[[[(1R)-1-(2-methylphenyl)ethyl]amino]methyl]benzonitrile?
4-[[[(1R)-1-(2-methylphenyl)ethyl]amino]methyl]benzonitrile has a molecular weight of 250.35 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(1R)-1-(2-methylphenyl)ethyl]amino]methyl]benzonitrile is sourced from PubChem (CID 28652871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).