3-amino-4-[benzyl(propyl)amino]benzonitrile

C17H19N3 — CID 43587707

IUPAC3-amino-4-[benzyl(propyl)amino]benzonitrile
SMILESCCCN(Cc1ccccc1)c1ccc(C#N)cc1N
InChIInChI=1S/C17H19N3/c1-2-10-20(13-14-6-4-3-5-7-14)17-9-8-15(12-18)11-16(17)19/h3-9,11H,2,10,13,19H2,1H3
InChIKeyWMFXLYSMLUUTOX-UHFFFAOYSA-N
MW265.36 g/mol
LogP3.56
Rot. Bonds5

About 3-amino-4-[benzyl(propyl)amino]benzonitrile

3-amino-4-[benzyl(propyl)amino]benzonitrile (PubChem CID 43587707) has the molecular formula C17H19N3 and a molecular weight of 265.36 g/mol. Its IUPAC name is 3-amino-4-[benzyl(propyl)amino]benzonitrile.

Molecular Properties

Compound Name3-amino-4-[benzyl(propyl)amino]benzonitrile
PubChem CID43587707
Molecular FormulaC17H19N3
Molecular Weight265.36 g/mol
Exact Mass265.16
IUPAC Name3-amino-4-[benzyl(propyl)amino]benzonitrile
SMILESCCCN(Cc1ccccc1)c1ccc(C#N)cc1N
InChIInChI=1S/C17H19N3/c1-2-10-20(13-14-6-4-3-5-7-14)17-9-8-15(12-18)11-16(17)19/h3-9,11H,2,10,13,19H2,1H3
InChIKeyWMFXLYSMLUUTOX-UHFFFAOYSA-N
XLogP3.56
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 53.56
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-aminophenyl)methyl-propylamino]-3-bromobenzonitrile
CID 82788895
3-amino-4-[methyl(propyl)amino]benzonitrile
CID 43518165
2-[3-amino-4-[benzyl(propyl)amino]phenyl]acetic acid
CID 165460297
4-[2-aminoethyl(benzyl)amino]-3-bromobenzonitrile
CID 106511699
1-N-benzyl-2-iodo-1-N-propylbenzene-1,4-diamine
CID 66095594
4-[benzyl(2-hydroxyethyl)amino]-3-chlorobenzonitrile
CID 63092619
N,N-dibenzylpropan-1-amine;3-methylbenzonitrile
CID 143178266
3-amino-4-[(4-bromophenyl)methyl-methylamino]benzonitrile
CID 61415342
6-N-benzyl-6-N-propyl-1H-indazole-5,6-diamine
CID 107489047
4-N-benzyl-2-methyl-4-N-propylbenzene-1,4-diamine
CID 43587676
N-benzyl-N-propylaniline
CID 14671265
2-[(2-aminophenyl)methyl-propylamino]pyridine-4-carbonitrile
CID 60877236

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[benzyl(propyl)amino]benzonitrile?
The IUPAC name of 3-amino-4-[benzyl(propyl)amino]benzonitrile (CID 43587707) is 3-amino-4-[benzyl(propyl)amino]benzonitrile.
What is the SMILES notation for 3-amino-4-[benzyl(propyl)amino]benzonitrile?
The canonical SMILES for 3-amino-4-[benzyl(propyl)amino]benzonitrile is CCCN(Cc1ccccc1)c1ccc(C#N)cc1N.
What is the InChIKey of 3-amino-4-[benzyl(propyl)amino]benzonitrile?
The InChIKey is WMFXLYSMLUUTOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3/c1-2-10-20(13-14-6-4-3-5-7-14)17-9-8-15(12-18)11-16(17)19/h3-9,11H,2,10,13,19H2,1H3.
What are the key properties of 3-amino-4-[benzyl(propyl)amino]benzonitrile?
3-amino-4-[benzyl(propyl)amino]benzonitrile has a molecular weight of 265.36 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[benzyl(propyl)amino]benzonitrile is sourced from PubChem (CID 43587707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).