3-[(2-amino-5-fluorophenyl)methyl-ethylamino]-2-methylpropanenitrile

C13H18FN3 — CID 54988129

IUPAC3-[(2-amino-5-fluorophenyl)methyl-ethylamino]-2-methylpropanenitrile
SMILESCCN(Cc1cc(F)ccc1N)CC(C)C#N
InChIInChI=1S/C13H18FN3/c1-3-17(8-10(2)7-15)9-11-6-12(14)4-5-13(11)16/h4-6,10H,3,8-9,16H2,1-2H3
InChIKeyDCVFQJNXLLVJPL-UHFFFAOYSA-N
MW235.31 g/mol
LogP2.39
Rot. Bonds5

About 3-[(2-amino-5-fluorophenyl)methyl-ethylamino]-2-methylpropanenitrile

3-[(2-amino-5-fluorophenyl)methyl-ethylamino]-2-methylpropanenitrile (PubChem CID 54988129) has the molecular formula C13H18FN3 and a molecular weight of 235.31 g/mol. Its IUPAC name is 3-[(2-amino-5-fluorophenyl)methyl-ethylamino]-2-methylpropanenitrile.

Molecular Properties

Compound Name3-[(2-amino-5-fluorophenyl)methyl-ethylamino]-2-methylpropanenitrile
PubChem CID54988129
Molecular FormulaC13H18FN3
Molecular Weight235.31 g/mol
Exact Mass235.15
IUPAC Name3-[(2-amino-5-fluorophenyl)methyl-ethylamino]-2-methylpropanenitrile
SMILESCCN(Cc1cc(F)ccc1N)CC(C)C#N
InChIInChI=1S/C13H18FN3/c1-3-17(8-10(2)7-15)9-11-6-12(14)4-5-13(11)16/h4-6,10H,3,8-9,16H2,1-2H3
InChIKeyDCVFQJNXLLVJPL-UHFFFAOYSA-N
XLogP2.39
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[(2-amino-5-fluorophenyl)methyl-ethylamino]-2-methylpropanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-5-fluorophenyl)methyl-ethylamino]-2-methylpropanenitrile?
The IUPAC name of 3-[(2-amino-5-fluorophenyl)methyl-ethylamino]-2-methylpropanenitrile (CID 54988129) is 3-[(2-amino-5-fluorophenyl)methyl-ethylamino]-2-methylpropanenitrile.
What is the SMILES notation for 3-[(2-amino-5-fluorophenyl)methyl-ethylamino]-2-methylpropanenitrile?
The canonical SMILES for 3-[(2-amino-5-fluorophenyl)methyl-ethylamino]-2-methylpropanenitrile is CCN(Cc1cc(F)ccc1N)CC(C)C#N.
What is the InChIKey of 3-[(2-amino-5-fluorophenyl)methyl-ethylamino]-2-methylpropanenitrile?
The InChIKey is DCVFQJNXLLVJPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3/c1-3-17(8-10(2)7-15)9-11-6-12(14)4-5-13(11)16/h4-6,10H,3,8-9,16H2,1-2H3.
What are the key properties of 3-[(2-amino-5-fluorophenyl)methyl-ethylamino]-2-methylpropanenitrile?
3-[(2-amino-5-fluorophenyl)methyl-ethylamino]-2-methylpropanenitrile has a molecular weight of 235.31 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-5-fluorophenyl)methyl-ethylamino]-2-methylpropanenitrile is sourced from PubChem (CID 54988129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).