4-[[(2-aminophenyl)methyl-methylamino]methyl]-3-fluorobenzonitrile

C16H16FN3 — CID 43458571

IUPAC4-[[(2-aminophenyl)methyl-methylamino]methyl]-3-fluorobenzonitrile
SMILESCN(Cc1ccccc1N)Cc1ccc(C#N)cc1F
InChIInChI=1S/C16H16FN3/c1-20(11-14-4-2-3-5-16(14)19)10-13-7-6-12(9-18)8-15(13)17/h2-8H,10-11,19H2,1H3
InChIKeyHGDXQAZMKVYZBW-UHFFFAOYSA-N
MW269.32 g/mol
LogP2.91
Rot. Bonds4

About 4-[[(2-aminophenyl)methyl-methylamino]methyl]-3-fluorobenzonitrile

4-[[(2-aminophenyl)methyl-methylamino]methyl]-3-fluorobenzonitrile (PubChem CID 43458571) has the molecular formula C16H16FN3 and a molecular weight of 269.32 g/mol. Its IUPAC name is 4-[[(2-aminophenyl)methyl-methylamino]methyl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[[(2-aminophenyl)methyl-methylamino]methyl]-3-fluorobenzonitrile
PubChem CID43458571
Molecular FormulaC16H16FN3
Molecular Weight269.32 g/mol
Exact Mass269.13
IUPAC Name4-[[(2-aminophenyl)methyl-methylamino]methyl]-3-fluorobenzonitrile
SMILESCN(Cc1ccccc1N)Cc1ccc(C#N)cc1F
InChIInChI=1S/C16H16FN3/c1-20(11-14-4-2-3-5-16(14)19)10-13-7-6-12(9-18)8-15(13)17/h2-8H,10-11,19H2,1H3
InChIKeyHGDXQAZMKVYZBW-UHFFFAOYSA-N
XLogP2.91
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[[2-aminoethyl(methyl)amino]methyl]-3-fluorobenzonitrile
CID 62685924
3-fluoro-4-[[methyl(propyl)amino]methyl]benzonitrile
CID 43271253
4-[[(4-chlorophenyl)methyl-methylamino]methyl]-3-fluorobenzonitrile
CID 60703914
4-[[(2-aminophenyl)methyl-methylamino]methyl]-3-fluorobenzamide
CID 43458579
4-[[1,3-benzothiazol-2-ylmethyl(methyl)amino]methyl]-3-fluorobenzonitrile
CID 18154497
3-fluoro-4-[[(4-methoxyphenyl)methyl-methylamino]methyl]benzonitrile
CID 32690208
4-[[cyclobutylmethyl(methyl)amino]methyl]-3-fluorobenzonitrile
CID 62860429
4-[(4-cyano-2-fluorophenyl)methyl-methylamino]butanoic acid
CID 55006024
3-[(4-cyano-2-fluorophenyl)methyl-methylamino]-N,2-dimethylpropanamide
CID 103722515
4-[[cyclopentyl(methyl)amino]methyl]-3-fluorobenzonitrile
CID 43213307
3-fluoro-4-[(N,3,5-trimethylanilino)methyl]benzonitrile
CID 61036267
4-[(2-aminophenyl)sulfonylmethyl]-3-fluorobenzonitrile
CID 61369516

Frequently Asked Questions

What is the IUPAC name of 4-[[(2-aminophenyl)methyl-methylamino]methyl]-3-fluorobenzonitrile?
The IUPAC name of 4-[[(2-aminophenyl)methyl-methylamino]methyl]-3-fluorobenzonitrile (CID 43458571) is 4-[[(2-aminophenyl)methyl-methylamino]methyl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[[(2-aminophenyl)methyl-methylamino]methyl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[[(2-aminophenyl)methyl-methylamino]methyl]-3-fluorobenzonitrile is CN(Cc1ccccc1N)Cc1ccc(C#N)cc1F.
What is the InChIKey of 4-[[(2-aminophenyl)methyl-methylamino]methyl]-3-fluorobenzonitrile?
The InChIKey is HGDXQAZMKVYZBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3/c1-20(11-14-4-2-3-5-16(14)19)10-13-7-6-12(9-18)8-15(13)17/h2-8H,10-11,19H2,1H3.
What are the key properties of 4-[[(2-aminophenyl)methyl-methylamino]methyl]-3-fluorobenzonitrile?
4-[[(2-aminophenyl)methyl-methylamino]methyl]-3-fluorobenzonitrile has a molecular weight of 269.32 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-aminophenyl)methyl-methylamino]methyl]-3-fluorobenzonitrile is sourced from PubChem (CID 43458571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).