4-[[[(1R)-1-(3-methylphenyl)ethyl]amino]methyl]benzonitrile

C17H18N2 — CID 81364333

IUPAC4-[[[(1R)-1-(3-methylphenyl)ethyl]amino]methyl]benzonitrile
SMILESCc1cccc([C@@H](C)NCc2ccc(C#N)cc2)c1
InChIInChI=1S/C17H18N2/c1-13-4-3-5-17(10-13)14(2)19-12-16-8-6-15(11-18)7-9-16/h3-10,14,19H,12H2,1-2H3/t14-/m1/s1
InChIKeyMCMINCGBNNRJGR-CQSZACIVSA-N
MW250.34 g/mol
LogP3.72
Rot. Bonds4

About 4-[[[(1R)-1-(3-methylphenyl)ethyl]amino]methyl]benzonitrile

4-[[[(1R)-1-(3-methylphenyl)ethyl]amino]methyl]benzonitrile (PubChem CID 81364333) has the molecular formula C17H18N2 and a molecular weight of 250.34 g/mol. Its IUPAC name is 4-[[[(1R)-1-(3-methylphenyl)ethyl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[[(1R)-1-(3-methylphenyl)ethyl]amino]methyl]benzonitrile
PubChem CID81364333
Molecular FormulaC17H18N2
Molecular Weight250.34 g/mol
Exact Mass250.15
IUPAC Name4-[[[(1R)-1-(3-methylphenyl)ethyl]amino]methyl]benzonitrile
SMILESCc1cccc([C@@H](C)NCc2ccc(C#N)cc2)c1
InChIInChI=1S/C17H18N2/c1-13-4-3-5-17(10-13)14(2)19-12-16-8-6-15(11-18)7-9-16/h3-10,14,19H,12H2,1-2H3/t14-/m1/s1
InChIKeyMCMINCGBNNRJGR-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 ≤ 500250.34
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1R)-1-(3-methylphenyl)-N-[(4-propan-2-ylphenyl)methyl]ethanamine
CID 81363211
(1S)-N-[(4-ethylphenyl)methyl]-1-(3-methylphenyl)ethanamine
CID 81361545
(1R)-N-[(4-ethylphenyl)methyl]-1-(3-methylphenyl)ethanamine
CID 81364360
4-fluoro-3-[[[(1S)-1-(3-methylphenyl)ethyl]amino]methyl]benzonitrile
CID 81360543
3,5-difluoro-4-[[[(1S)-1-(3-methylphenyl)ethyl]amino]methyl]benzonitrile
CID 107038679
(1S)-N-[(4-ethoxyphenyl)methyl]-1-(3-methylphenyl)ethanamine
CID 81364175
4-[1-(3-methylphenyl)ethylamino]benzonitrile
CID 43763775
(1S)-N-[(3,5-dichlorophenyl)methyl]-1-(3-methylphenyl)ethanamine
CID 81363727
4-[1-[[4-(hydroxymethyl)phenyl]methylamino]ethyl]benzonitrile
CID 110009797
(1S)-1-(3-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]ethanamine
CID 104756791
(1R)-N-[(1-ethylpyrrol-3-yl)methyl]-1-(3-methylphenyl)ethanamine
CID 81363119
3-[1-[[(1S)-1-(3-methylphenyl)ethyl]amino]ethyl]benzonitrile
CID 81364071

Frequently Asked Questions

What is the IUPAC name of 4-[[[(1R)-1-(3-methylphenyl)ethyl]amino]methyl]benzonitrile?
The IUPAC name of 4-[[[(1R)-1-(3-methylphenyl)ethyl]amino]methyl]benzonitrile (CID 81364333) is 4-[[[(1R)-1-(3-methylphenyl)ethyl]amino]methyl]benzonitrile.
What is the SMILES notation for 4-[[[(1R)-1-(3-methylphenyl)ethyl]amino]methyl]benzonitrile?
The canonical SMILES for 4-[[[(1R)-1-(3-methylphenyl)ethyl]amino]methyl]benzonitrile is Cc1cccc([C@@H](C)NCc2ccc(C#N)cc2)c1.
What is the InChIKey of 4-[[[(1R)-1-(3-methylphenyl)ethyl]amino]methyl]benzonitrile?
The InChIKey is MCMINCGBNNRJGR-CQSZACIVSA-N. The full InChI is InChI=1S/C17H18N2/c1-13-4-3-5-17(10-13)14(2)19-12-16-8-6-15(11-18)7-9-16/h3-10,14,19H,12H2,1-2H3/t14-/m1/s1.
What are the key properties of 4-[[[(1R)-1-(3-methylphenyl)ethyl]amino]methyl]benzonitrile?
4-[[[(1R)-1-(3-methylphenyl)ethyl]amino]methyl]benzonitrile has a molecular weight of 250.34 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-(3-methylphenyl)ethyl]amino]methyl]benzonitrile is sourced from PubChem (CID 81364333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).