2-[(4-aminophenyl)methyl-methylamino]-5-fluorobenzonitrile

C15H14FN3 — CID 63673135

IUPAC2-[(4-aminophenyl)methyl-methylamino]-5-fluorobenzonitrile
SMILESCN(Cc1ccc(N)cc1)c1ccc(F)cc1C#N
InChIInChI=1S/C15H14FN3/c1-19(10-11-2-5-14(18)6-3-11)15-7-4-13(16)8-12(15)9-17/h2-8H,10,18H2,1H3
InChIKeyWXGAELUPJMVSOC-UHFFFAOYSA-N
MW255.30 g/mol
LogP2.92
Rot. Bonds3

About 2-[(4-aminophenyl)methyl-methylamino]-5-fluorobenzonitrile

2-[(4-aminophenyl)methyl-methylamino]-5-fluorobenzonitrile (PubChem CID 63673135) has the molecular formula C15H14FN3 and a molecular weight of 255.30 g/mol. Its IUPAC name is 2-[(4-aminophenyl)methyl-methylamino]-5-fluorobenzonitrile.

Molecular Properties

Compound Name2-[(4-aminophenyl)methyl-methylamino]-5-fluorobenzonitrile
PubChem CID63673135
Molecular FormulaC15H14FN3
Molecular Weight255.30 g/mol
Exact Mass255.12
IUPAC Name2-[(4-aminophenyl)methyl-methylamino]-5-fluorobenzonitrile
SMILESCN(Cc1ccc(N)cc1)c1ccc(F)cc1C#N
InChIInChI=1S/C15H14FN3/c1-19(10-11-2-5-14(18)6-3-11)15-7-4-13(16)8-12(15)9-17/h2-8H,10,18H2,1H3
InChIKeyWXGAELUPJMVSOC-UHFFFAOYSA-N
XLogP2.92
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.30
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[(5-bromothiophen-3-yl)methyl-methylamino]-5-fluorobenzonitrile
CID 55231921
5-amino-2-[ethyl(methyl)amino]benzonitrile
CID 61298190
1-N-[(4-chlorophenyl)methyl]-4-fluoro-1-N-methylbenzene-1,2-diamine
CID 61414834
4-fluoro-1-N-methyl-1-N-[(4-methylphenyl)methyl]benzene-1,2-diamine
CID 28798518
5-fluoro-2-[methyl(pyridin-2-ylmethyl)amino]benzonitrile
CID 55233709
2-[(4-fluorophenyl)methyl-methylamino]-4-methoxybenzonitrile
CID 81299238
5-fluoro-2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]benzonitrile
CID 63836383
5-fluoro-2-[3-hydroxybutyl(methyl)amino]benzonitrile
CID 115658291
5-amino-2-[2-cyanoethyl(methyl)amino]benzonitrile
CID 61283805
4-[(4-bromophenyl)methyl-methylamino]-2,3-difluorobenzonitrile
CID 107933447
5-fluoro-2-[methyl(oxan-4-ylmethyl)amino]benzonitrile
CID 63707524
5-chloro-2-[(4-methoxyphenyl)methyl-methylamino]benzonitrile
CID 62493898

Frequently Asked Questions

What is the IUPAC name of 2-[(4-aminophenyl)methyl-methylamino]-5-fluorobenzonitrile?
The IUPAC name of 2-[(4-aminophenyl)methyl-methylamino]-5-fluorobenzonitrile (CID 63673135) is 2-[(4-aminophenyl)methyl-methylamino]-5-fluorobenzonitrile.
What is the SMILES notation for 2-[(4-aminophenyl)methyl-methylamino]-5-fluorobenzonitrile?
The canonical SMILES for 2-[(4-aminophenyl)methyl-methylamino]-5-fluorobenzonitrile is CN(Cc1ccc(N)cc1)c1ccc(F)cc1C#N.
What is the InChIKey of 2-[(4-aminophenyl)methyl-methylamino]-5-fluorobenzonitrile?
The InChIKey is WXGAELUPJMVSOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN3/c1-19(10-11-2-5-14(18)6-3-11)15-7-4-13(16)8-12(15)9-17/h2-8H,10,18H2,1H3.
What are the key properties of 2-[(4-aminophenyl)methyl-methylamino]-5-fluorobenzonitrile?
2-[(4-aminophenyl)methyl-methylamino]-5-fluorobenzonitrile has a molecular weight of 255.30 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-aminophenyl)methyl-methylamino]-5-fluorobenzonitrile is sourced from PubChem (CID 63673135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).