2-[3-aminopropyl(benzyl)amino]-5-fluorobenzonitrile

C17H18FN3 — CID 107368100

IUPAC2-[3-aminopropyl(benzyl)amino]-5-fluorobenzonitrile
SMILESN#Cc1cc(F)ccc1N(CCCN)Cc1ccccc1
InChIInChI=1S/C17H18FN3/c18-16-7-8-17(15(11-16)12-20)21(10-4-9-19)13-14-5-2-1-3-6-14/h1-3,5-8,11H,4,9-10,13,19H2
InChIKeyWSUDDFRRYRBSHF-UHFFFAOYSA-N
MW283.35 g/mol
LogP3.05
Rot. Bonds6

About 2-[3-aminopropyl(benzyl)amino]-5-fluorobenzonitrile

2-[3-aminopropyl(benzyl)amino]-5-fluorobenzonitrile (PubChem CID 107368100) has the molecular formula C17H18FN3 and a molecular weight of 283.35 g/mol. Its IUPAC name is 2-[3-aminopropyl(benzyl)amino]-5-fluorobenzonitrile.

Molecular Properties

Compound Name2-[3-aminopropyl(benzyl)amino]-5-fluorobenzonitrile
PubChem CID107368100
Molecular FormulaC17H18FN3
Molecular Weight283.35 g/mol
Exact Mass283.15
IUPAC Name2-[3-aminopropyl(benzyl)amino]-5-fluorobenzonitrile
SMILESN#Cc1cc(F)ccc1N(CCCN)Cc1ccccc1
InChIInChI=1S/C17H18FN3/c18-16-7-8-17(15(11-16)12-20)21(10-4-9-19)13-14-5-2-1-3-6-14/h1-3,5-8,11H,4,9-10,13,19H2
InChIKeyWSUDDFRRYRBSHF-UHFFFAOYSA-N
XLogP3.05
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[3-aminopropyl(benzyl)amino]-5-fluorobenzonitrile with MolForge

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

Launch Full Analysis

Related Compounds

4-[3-aminopropyl(benzyl)amino]naphthalene-1-carbonitrile
CID 114088701
2-[[2-aminoethyl(benzyl)amino]methyl]-5-fluorobenzonitrile
CID 106511586
2-[2-cyanoethyl(pyridin-3-ylmethyl)amino]-5-fluorobenzonitrile
CID 63669035
2-(dibenzylamino)benzonitrile
CID 83779732
N'-benzyl-N'-(2-chlorophenyl)propane-1,3-diamine
CID 28770789
N'-benzyl-N'-(5-fluoropyrimidin-2-yl)propane-1,3-diamine
CID 107368571
4-[2-aminoethyl(benzyl)amino]-3-bromobenzonitrile
CID 106511699
2-[(4-aminophenyl)methyl-methylamino]-5-fluorobenzonitrile
CID 63673135
N'-benzyl-N'-[(2-bromo-5-fluorophenyl)methyl]propane-1,3-diamine
CID 107366867
2-(dibenzylamino)-5-phenylmethoxybenzonitrile
CID 170987093
5-[3-aminopropyl(benzyl)amino]pyrazine-2-carbonitrile
CID 107368193
2-benzyl-5-fluorobenzonitrile
CID 166114436

Frequently Asked Questions

What is the IUPAC name of 2-[3-aminopropyl(benzyl)amino]-5-fluorobenzonitrile?
The IUPAC name of 2-[3-aminopropyl(benzyl)amino]-5-fluorobenzonitrile (CID 107368100) is 2-[3-aminopropyl(benzyl)amino]-5-fluorobenzonitrile.
What is the SMILES notation for 2-[3-aminopropyl(benzyl)amino]-5-fluorobenzonitrile?
The canonical SMILES for 2-[3-aminopropyl(benzyl)amino]-5-fluorobenzonitrile is N#Cc1cc(F)ccc1N(CCCN)Cc1ccccc1.
What is the InChIKey of 2-[3-aminopropyl(benzyl)amino]-5-fluorobenzonitrile?
The InChIKey is WSUDDFRRYRBSHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3/c18-16-7-8-17(15(11-16)12-20)21(10-4-9-19)13-14-5-2-1-3-6-14/h1-3,5-8,11H,4,9-10,13,19H2.
What are the key properties of 2-[3-aminopropyl(benzyl)amino]-5-fluorobenzonitrile?
2-[3-aminopropyl(benzyl)amino]-5-fluorobenzonitrile has a molecular weight of 283.35 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-aminopropyl(benzyl)amino]-5-fluorobenzonitrile is sourced from PubChem (CID 107368100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).