2-[2-amino-5-[(2-fluorophenyl)methyl-methylamino]phenyl]acetonitrile

C16H16FN3 — CID 102623910

IUPAC2-[2-amino-5-[(2-fluorophenyl)methyl-methylamino]phenyl]acetonitrile
SMILESCN(Cc1ccccc1F)c1ccc(N)c(CC#N)c1
InChIInChI=1S/C16H16FN3/c1-20(11-13-4-2-3-5-15(13)17)14-6-7-16(19)12(10-14)8-9-18/h2-7,10H,8,11,19H2,1H3
InChIKeyFRBIOEHIMCAUML-UHFFFAOYSA-N
MW269.32 g/mol
LogP3.11
Rot. Bonds4

About 2-[2-amino-5-[(2-fluorophenyl)methyl-methylamino]phenyl]acetonitrile

2-[2-amino-5-[(2-fluorophenyl)methyl-methylamino]phenyl]acetonitrile (PubChem CID 102623910) has the molecular formula C16H16FN3 and a molecular weight of 269.32 g/mol. Its IUPAC name is 2-[2-amino-5-[(2-fluorophenyl)methyl-methylamino]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[2-amino-5-[(2-fluorophenyl)methyl-methylamino]phenyl]acetonitrile
PubChem CID102623910
Molecular FormulaC16H16FN3
Molecular Weight269.32 g/mol
Exact Mass269.13
IUPAC Name2-[2-amino-5-[(2-fluorophenyl)methyl-methylamino]phenyl]acetonitrile
SMILESCN(Cc1ccccc1F)c1ccc(N)c(CC#N)c1
InChIInChI=1S/C16H16FN3/c1-20(11-13-4-2-3-5-15(13)17)14-6-7-16(19)12(10-14)8-9-18/h2-7,10H,8,11,19H2,1H3
InChIKeyFRBIOEHIMCAUML-UHFFFAOYSA-N
XLogP3.11
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 ≤ 53.11
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': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[2-amino-5-[benzyl(methyl)amino]phenyl]acetonitrile
CID 102623676
2-amino-5-[(2-fluorophenyl)methyl-methylamino]benzoic acid
CID 61413060
2-[2-amino-5-[2,2-difluoroethyl(methyl)amino]phenyl]acetonitrile
CID 102624712
2-[2-amino-5-[methyl(pyridin-4-ylmethyl)amino]phenyl]acetonitrile
CID 102623899
2-ethoxy-4-N-[(2-fluorophenyl)methyl]-4-N-methylbenzene-1,4-diamine
CID 63672171
2-[2-amino-5-[methyl(3-phenylpropyl)amino]phenyl]acetonitrile
CID 102623928
3-N-[(2-fluorophenyl)methyl]-3-N-methylbenzene-1,3-diamine
CID 39247780
3-[(2-fluorophenyl)methyl-methylamino]benzonitrile
CID 47078108
2-[4-amino-3-(cyanomethyl)-N-methylanilino]acetic acid
CID 102624225
2-[2-amino-5-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]phenyl]acetonitrile
CID 102624011
2-[2-amino-5-[methoxy(methyl)amino]phenyl]acetonitrile
CID 102623942
4-N-[(2-bromophenyl)methyl]-2-fluoro-4-N-methylbenzene-1,4-diamine
CID 115123939

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-5-[(2-fluorophenyl)methyl-methylamino]phenyl]acetonitrile?
The IUPAC name of 2-[2-amino-5-[(2-fluorophenyl)methyl-methylamino]phenyl]acetonitrile (CID 102623910) is 2-[2-amino-5-[(2-fluorophenyl)methyl-methylamino]phenyl]acetonitrile.
What is the SMILES notation for 2-[2-amino-5-[(2-fluorophenyl)methyl-methylamino]phenyl]acetonitrile?
The canonical SMILES for 2-[2-amino-5-[(2-fluorophenyl)methyl-methylamino]phenyl]acetonitrile is CN(Cc1ccccc1F)c1ccc(N)c(CC#N)c1.
What is the InChIKey of 2-[2-amino-5-[(2-fluorophenyl)methyl-methylamino]phenyl]acetonitrile?
The InChIKey is FRBIOEHIMCAUML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3/c1-20(11-13-4-2-3-5-15(13)17)14-6-7-16(19)12(10-14)8-9-18/h2-7,10H,8,11,19H2,1H3.
What are the key properties of 2-[2-amino-5-[(2-fluorophenyl)methyl-methylamino]phenyl]acetonitrile?
2-[2-amino-5-[(2-fluorophenyl)methyl-methylamino]phenyl]acetonitrile has a molecular weight of 269.32 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-5-[(2-fluorophenyl)methyl-methylamino]phenyl]acetonitrile is sourced from PubChem (CID 102623910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).