3-[[(3-fluoro-4-methylphenyl)methylamino]methyl]benzonitrile

C16H15FN2 — CID 60711205

IUPAC3-[[(3-fluoro-4-methylphenyl)methylamino]methyl]benzonitrile
SMILESCc1ccc(CNCc2cccc(C#N)c2)cc1F
InChIInChI=1S/C16H15FN2/c1-12-5-6-15(8-16(12)17)11-19-10-14-4-2-3-13(7-14)9-18/h2-8,19H,10-11H2,1H3
InChIKeyZHOHAICJNBCGLS-UHFFFAOYSA-N
MW254.31 g/mol
LogP3.30
Rot. Bonds4

About 3-[[(3-fluoro-4-methylphenyl)methylamino]methyl]benzonitrile

3-[[(3-fluoro-4-methylphenyl)methylamino]methyl]benzonitrile (PubChem CID 60711205) has the molecular formula C16H15FN2 and a molecular weight of 254.31 g/mol. Its IUPAC name is 3-[[(3-fluoro-4-methylphenyl)methylamino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[(3-fluoro-4-methylphenyl)methylamino]methyl]benzonitrile
PubChem CID60711205
Molecular FormulaC16H15FN2
Molecular Weight254.31 g/mol
Exact Mass254.12
IUPAC Name3-[[(3-fluoro-4-methylphenyl)methylamino]methyl]benzonitrile
SMILESCc1ccc(CNCc2cccc(C#N)c2)cc1F
InChIInChI=1S/C16H15FN2/c1-12-5-6-15(8-16(12)17)11-19-10-14-4-2-3-13(7-14)9-18/h2-8,19H,10-11H2,1H3
InChIKeyZHOHAICJNBCGLS-UHFFFAOYSA-N
XLogP3.30
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[(3,4-dimethylphenyl)methylamino]methyl]benzonitrile
CID 54936274
1-[(3-cyanophenyl)methyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111846458
3-[[(3,5-dimethylphenyl)methylamino]methyl]benzonitrile
CID 54980443
3-[[(2,4,5-trimethylphenyl)methylamino]methyl]benzonitrile
CID 60756328
3-[(2-aminoethylamino)methyl]benzonitrile
CID 60887559
3-[[[4-(methoxymethyl)phenyl]methylamino]methyl]benzonitrile
CID 60751688
3-[[(4-propan-2-ylphenyl)methylamino]methyl]benzonitrile
CID 60756462
3-[[3-(4-methylphenoxy)propylamino]methyl]benzonitrile
CID 119107049
3-[[(3-fluoro-4-morpholin-4-ylphenyl)methylamino]methyl]benzonitrile;hydrochloride
CID 56796595
N-[(3-cyanophenyl)methyl]-2,6-difluoro-3-methylbenzamide
CID 82797784
3-[(2,2-dimethylpropylamino)methyl]benzonitrile
CID 61166413
3-[[2-(dimethylamino)ethylamino]methyl]benzonitrile;dihydrochloride
CID 47002374

Frequently Asked Questions

What is the IUPAC name of 3-[[(3-fluoro-4-methylphenyl)methylamino]methyl]benzonitrile?
The IUPAC name of 3-[[(3-fluoro-4-methylphenyl)methylamino]methyl]benzonitrile (CID 60711205) is 3-[[(3-fluoro-4-methylphenyl)methylamino]methyl]benzonitrile.
What is the SMILES notation for 3-[[(3-fluoro-4-methylphenyl)methylamino]methyl]benzonitrile?
The canonical SMILES for 3-[[(3-fluoro-4-methylphenyl)methylamino]methyl]benzonitrile is Cc1ccc(CNCc2cccc(C#N)c2)cc1F.
What is the InChIKey of 3-[[(3-fluoro-4-methylphenyl)methylamino]methyl]benzonitrile?
The InChIKey is ZHOHAICJNBCGLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2/c1-12-5-6-15(8-16(12)17)11-19-10-14-4-2-3-13(7-14)9-18/h2-8,19H,10-11H2,1H3.
What are the key properties of 3-[[(3-fluoro-4-methylphenyl)methylamino]methyl]benzonitrile?
3-[[(3-fluoro-4-methylphenyl)methylamino]methyl]benzonitrile has a molecular weight of 254.31 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3-fluoro-4-methylphenyl)methylamino]methyl]benzonitrile is sourced from PubChem (CID 60711205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).