4-[[(4-fluorophenyl)methylamino]methyl]-3-methylbenzonitrile

C16H15FN2 — CID 114479694

IUPAC4-[[(4-fluorophenyl)methylamino]methyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1CNCc1ccc(F)cc1
InChIInChI=1S/C16H15FN2/c1-12-8-14(9-18)2-5-15(12)11-19-10-13-3-6-16(17)7-4-13/h2-8,19H,10-11H2,1H3
InChIKeyLKGPMHXBOBJANF-UHFFFAOYSA-N
MW254.31 g/mol
LogP3.30
Rot. Bonds4

About 4-[[(4-fluorophenyl)methylamino]methyl]-3-methylbenzonitrile

4-[[(4-fluorophenyl)methylamino]methyl]-3-methylbenzonitrile (PubChem CID 114479694) has the molecular formula C16H15FN2 and a molecular weight of 254.31 g/mol. Its IUPAC name is 4-[[(4-fluorophenyl)methylamino]methyl]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[[(4-fluorophenyl)methylamino]methyl]-3-methylbenzonitrile
PubChem CID114479694
Molecular FormulaC16H15FN2
Molecular Weight254.31 g/mol
Exact Mass254.12
IUPAC Name4-[[(4-fluorophenyl)methylamino]methyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1CNCc1ccc(F)cc1
InChIInChI=1S/C16H15FN2/c1-12-8-14(9-18)2-5-15(12)11-19-10-13-3-6-16(17)7-4-13/h2-8,19H,10-11H2,1H3
InChIKeyLKGPMHXBOBJANF-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-methyl-4-[[(4-propan-2-ylphenyl)methylamino]methyl]benzonitrile
CID 114480165
4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-3-methylbenzonitrile
CID 114480280
4-[[(3-methoxyphenyl)methylamino]methyl]-3-methylbenzonitrile
CID 114479910
4-[(2-aminoethylamino)methyl]-3-methylbenzonitrile
CID 114480201
3-fluoro-4-[[(4-methoxyphenyl)methylamino]methyl]benzonitrile
CID 28575352
4-(butylaminomethyl)-3-methylbenzonitrile
CID 114479615
4-[(3-fluoro-5-methylanilino)methyl]-3-methylbenzonitrile
CID 114480505
4-[[4-(ethylaminomethyl)phenoxy]methyl]-3-methylbenzonitrile
CID 114479463
4-[[(4-fluoro-2-methylphenyl)methylamino]methyl]-N,N-dimethylaniline
CID 62123655
3-methyl-4-[(4,4,4-trifluorobutylamino)methyl]benzonitrile
CID 114480624
3-methyl-4-[(pent-3-ynylamino)methyl]benzonitrile
CID 114480868
3-methyl-4-[(2-pyridin-4-ylethylamino)methyl]benzonitrile
CID 114479914

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-fluorophenyl)methylamino]methyl]-3-methylbenzonitrile?
The IUPAC name of 4-[[(4-fluorophenyl)methylamino]methyl]-3-methylbenzonitrile (CID 114479694) is 4-[[(4-fluorophenyl)methylamino]methyl]-3-methylbenzonitrile.
What is the SMILES notation for 4-[[(4-fluorophenyl)methylamino]methyl]-3-methylbenzonitrile?
The canonical SMILES for 4-[[(4-fluorophenyl)methylamino]methyl]-3-methylbenzonitrile is Cc1cc(C#N)ccc1CNCc1ccc(F)cc1.
What is the InChIKey of 4-[[(4-fluorophenyl)methylamino]methyl]-3-methylbenzonitrile?
The InChIKey is LKGPMHXBOBJANF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2/c1-12-8-14(9-18)2-5-15(12)11-19-10-13-3-6-16(17)7-4-13/h2-8,19H,10-11H2,1H3.
What are the key properties of 4-[[(4-fluorophenyl)methylamino]methyl]-3-methylbenzonitrile?
4-[[(4-fluorophenyl)methylamino]methyl]-3-methylbenzonitrile 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 4-[[(4-fluorophenyl)methylamino]methyl]-3-methylbenzonitrile is sourced from PubChem (CID 114479694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).