3-[(4-amino-N-methylanilino)methyl]-2-fluorobenzonitrile

C15H14FN3 — CID 107118536

IUPAC3-[(4-amino-N-methylanilino)methyl]-2-fluorobenzonitrile
SMILESCN(Cc1cccc(C#N)c1F)c1ccc(N)cc1
InChIInChI=1S/C15H14FN3/c1-19(14-7-5-13(18)6-8-14)10-12-4-2-3-11(9-17)15(12)16/h2-8H,10,18H2,1H3
InChIKeyBTJFOZDYQHVLIY-UHFFFAOYSA-N
MW255.30 g/mol
LogP2.92
Rot. Bonds3

About 3-[(4-amino-N-methylanilino)methyl]-2-fluorobenzonitrile

3-[(4-amino-N-methylanilino)methyl]-2-fluorobenzonitrile (PubChem CID 107118536) has the molecular formula C15H14FN3 and a molecular weight of 255.30 g/mol. Its IUPAC name is 3-[(4-amino-N-methylanilino)methyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name3-[(4-amino-N-methylanilino)methyl]-2-fluorobenzonitrile
PubChem CID107118536
Molecular FormulaC15H14FN3
Molecular Weight255.30 g/mol
Exact Mass255.12
IUPAC Name3-[(4-amino-N-methylanilino)methyl]-2-fluorobenzonitrile
SMILESCN(Cc1cccc(C#N)c1F)c1ccc(N)cc1
InChIInChI=1S/C15H14FN3/c1-19(14-7-5-13(18)6-8-14)10-12-4-2-3-11(9-17)15(12)16/h2-8H,10,18H2,1H3
InChIKeyBTJFOZDYQHVLIY-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_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-N-[(2,3-difluorophenyl)methyl]-4-N-methylbenzene-1,4-diamine
CID 43658941
2-[(4-fluoro-N-methylanilino)methyl]benzonitrile
CID 60964779
3-[(N,2-dimethylanilino)methyl]-2-fluorobenzonitrile
CID 107114943
4-N-methyl-4-N-(naphthalen-1-ylmethyl)benzene-1,4-diamine
CID 28894653
3-[(3-amino-N-propylanilino)methyl]-2-fluorobenzonitrile
CID 107118550
4-N-methyl-4-N-[(2-methylphenyl)methyl]benzene-1,4-diamine
CID 28894681
2-amino-3-[(2-fluorophenyl)methyl-methylamino]benzonitrile
CID 104716346
3-[[cyclopentyl(methyl)amino]methyl]-2-fluorobenzonitrile
CID 103912018
3-[(3-cyano-2-fluorophenyl)methyl-methylamino]propanoic acid
CID 107118782
2-[(3-cyano-2-fluorophenyl)methyl-methylamino]acetic acid
CID 107118765
3-[(N-ethyl-3-methylanilino)methyl]-2-fluorobenzonitrile
CID 107114931
2-fluoro-3-[[methyl-[(3-methylphenyl)methyl]amino]methyl]benzonitrile
CID 103912076

Frequently Asked Questions

What is the IUPAC name of 3-[(4-amino-N-methylanilino)methyl]-2-fluorobenzonitrile?
The IUPAC name of 3-[(4-amino-N-methylanilino)methyl]-2-fluorobenzonitrile (CID 107118536) is 3-[(4-amino-N-methylanilino)methyl]-2-fluorobenzonitrile.
What is the SMILES notation for 3-[(4-amino-N-methylanilino)methyl]-2-fluorobenzonitrile?
The canonical SMILES for 3-[(4-amino-N-methylanilino)methyl]-2-fluorobenzonitrile is CN(Cc1cccc(C#N)c1F)c1ccc(N)cc1.
What is the InChIKey of 3-[(4-amino-N-methylanilino)methyl]-2-fluorobenzonitrile?
The InChIKey is BTJFOZDYQHVLIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN3/c1-19(14-7-5-13(18)6-8-14)10-12-4-2-3-11(9-17)15(12)16/h2-8H,10,18H2,1H3.
What are the key properties of 3-[(4-amino-N-methylanilino)methyl]-2-fluorobenzonitrile?
3-[(4-amino-N-methylanilino)methyl]-2-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 3-[(4-amino-N-methylanilino)methyl]-2-fluorobenzonitrile is sourced from PubChem (CID 107118536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).