3-[[(3,4-dimethylphenyl)methylamino]methyl]benzonitrile

C17H18N2 — CID 54936274

IUPAC3-[[(3,4-dimethylphenyl)methylamino]methyl]benzonitrile
SMILESCc1ccc(CNCc2cccc(C#N)c2)cc1C
InChIInChI=1S/C17H18N2/c1-13-6-7-17(8-14(13)2)12-19-11-16-5-3-4-15(9-16)10-18/h3-9,19H,11-12H2,1-2H3
InChIKeyKTFMXHGFASIEHC-UHFFFAOYSA-N
MW250.34 g/mol
LogP3.46
Rot. Bonds4

About 3-[[(3,4-dimethylphenyl)methylamino]methyl]benzonitrile

3-[[(3,4-dimethylphenyl)methylamino]methyl]benzonitrile (PubChem CID 54936274) has the molecular formula C17H18N2 and a molecular weight of 250.34 g/mol. Its IUPAC name is 3-[[(3,4-dimethylphenyl)methylamino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[(3,4-dimethylphenyl)methylamino]methyl]benzonitrile
PubChem CID54936274
Molecular FormulaC17H18N2
Molecular Weight250.34 g/mol
Exact Mass250.15
IUPAC Name3-[[(3,4-dimethylphenyl)methylamino]methyl]benzonitrile
SMILESCc1ccc(CNCc2cccc(C#N)c2)cc1C
InChIInChI=1S/C17H18N2/c1-13-6-7-17(8-14(13)2)12-19-11-16-5-3-4-15(9-16)10-18/h3-9,19H,11-12H2,1-2H3
InChIKeyKTFMXHGFASIEHC-UHFFFAOYSA-N
XLogP3.46
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 ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[(3-fluoro-4-methylphenyl)methylamino]methyl]benzonitrile
CID 60711205
3-[[(2,4,5-trimethylphenyl)methylamino]methyl]benzonitrile
CID 60756328
3-[[(3,5-dimethylphenyl)methylamino]methyl]benzonitrile
CID 54980443
3-[[(4-propan-2-ylphenyl)methylamino]methyl]benzonitrile
CID 60756462
3-[[[4-(methoxymethyl)phenyl]methylamino]methyl]benzonitrile
CID 60751688
3-[(2-aminoethylamino)methyl]benzonitrile
CID 60887559
3-[[(3-bromo-4-methoxyphenyl)methylamino]methyl]benzonitrile
CID 60917854
3-[(2,2-dimethylpropylamino)methyl]benzonitrile
CID 61166413
3-[[2-(dimethylamino)ethylamino]methyl]benzonitrile;dihydrochloride
CID 47002374
[3-[[(3,4-dimethylphenyl)methylamino]methyl]phenyl]methanamine
CID 115212989
3-[(pyrimidin-5-ylmethylamino)methyl]benzonitrile
CID 55110281
3-[[2-[(S)-methylsulfinyl]ethylamino]methyl]benzonitrile
CID 95770853

Frequently Asked Questions

What is the IUPAC name of 3-[[(3,4-dimethylphenyl)methylamino]methyl]benzonitrile?
The IUPAC name of 3-[[(3,4-dimethylphenyl)methylamino]methyl]benzonitrile (CID 54936274) is 3-[[(3,4-dimethylphenyl)methylamino]methyl]benzonitrile.
What is the SMILES notation for 3-[[(3,4-dimethylphenyl)methylamino]methyl]benzonitrile?
The canonical SMILES for 3-[[(3,4-dimethylphenyl)methylamino]methyl]benzonitrile is Cc1ccc(CNCc2cccc(C#N)c2)cc1C.
What is the InChIKey of 3-[[(3,4-dimethylphenyl)methylamino]methyl]benzonitrile?
The InChIKey is KTFMXHGFASIEHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2/c1-13-6-7-17(8-14(13)2)12-19-11-16-5-3-4-15(9-16)10-18/h3-9,19H,11-12H2,1-2H3.
What are the key properties of 3-[[(3,4-dimethylphenyl)methylamino]methyl]benzonitrile?
3-[[(3,4-dimethylphenyl)methylamino]methyl]benzonitrile has a molecular weight of 250.34 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3,4-dimethylphenyl)methylamino]methyl]benzonitrile is sourced from PubChem (CID 54936274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).