2-bromo-4-[3-(ethylamino)propylamino]benzonitrile

C12H16BrN3 — CID 107280607

IUPAC2-bromo-4-[3-(ethylamino)propylamino]benzonitrile
SMILESCCNCCCNc1ccc(C#N)c(Br)c1
InChIInChI=1S/C12H16BrN3/c1-2-15-6-3-7-16-11-5-4-10(9-14)12(13)8-11/h4-5,8,15-16H,2-3,6-7H2,1H3
InChIKeyJIVZQDBEAFCFNF-UHFFFAOYSA-N
MW282.19 g/mol
LogP2.73
Rot. Bonds6

About 2-bromo-4-[3-(ethylamino)propylamino]benzonitrile

2-bromo-4-[3-(ethylamino)propylamino]benzonitrile (PubChem CID 107280607) has the molecular formula C12H16BrN3 and a molecular weight of 282.19 g/mol. Its IUPAC name is 2-bromo-4-[3-(ethylamino)propylamino]benzonitrile.

Molecular Properties

Compound Name2-bromo-4-[3-(ethylamino)propylamino]benzonitrile
PubChem CID107280607
Molecular FormulaC12H16BrN3
Molecular Weight282.19 g/mol
Exact Mass281.05
IUPAC Name2-bromo-4-[3-(ethylamino)propylamino]benzonitrile
SMILESCCNCCCNc1ccc(C#N)c(Br)c1
InChIInChI=1S/C12H16BrN3/c1-2-15-6-3-7-16-11-5-4-10(9-14)12(13)8-11/h4-5,8,15-16H,2-3,6-7H2,1H3
InChIKeyJIVZQDBEAFCFNF-UHFFFAOYSA-N
XLogP2.73
TPSA47.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.19
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-bromo-4-[3-(ethylamino)propylamino]benzonitrile 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

2-bromo-4-(3-methylsulfanylpropylamino)benzonitrile
CID 107276396
2-bromo-4-(4-methoxybutylamino)benzonitrile
CID 107276201
4-(4-aminobutylamino)-2-bromobenzonitrile
CID 107278491
2-bromo-4-(2-methoxyethylamino)benzonitrile
CID 107275717
tert-butyl N-[3-(3-bromo-4-cyanoanilino)propyl]carbamate
CID 107280373
2-bromo-4-[3-(pyridin-3-ylmethylamino)propylamino]benzonitrile
CID 107280684
2-bromo-4-[2-[(2-methylpropan-2-yl)oxy]ethylamino]benzonitrile
CID 112736065
2-bromo-4-(2-ethylbutylamino)benzonitrile
CID 107276756
4-chloro-2-[3-(ethylamino)propylamino]benzonitrile
CID 63083474
6-(3-bromo-4-cyanoanilino)-4-ethylhexanoic acid
CID 107275490
2-bromo-4-(3-methylbut-2-enylamino)benzonitrile
CID 106188967
tert-butyl N-[2-(3-bromo-4-cyanoanilino)ethyl]carbamate
CID 107280374

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[3-(ethylamino)propylamino]benzonitrile?
The IUPAC name of 2-bromo-4-[3-(ethylamino)propylamino]benzonitrile (CID 107280607) is 2-bromo-4-[3-(ethylamino)propylamino]benzonitrile.
What is the SMILES notation for 2-bromo-4-[3-(ethylamino)propylamino]benzonitrile?
The canonical SMILES for 2-bromo-4-[3-(ethylamino)propylamino]benzonitrile is CCNCCCNc1ccc(C#N)c(Br)c1.
What is the InChIKey of 2-bromo-4-[3-(ethylamino)propylamino]benzonitrile?
The InChIKey is JIVZQDBEAFCFNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3/c1-2-15-6-3-7-16-11-5-4-10(9-14)12(13)8-11/h4-5,8,15-16H,2-3,6-7H2,1H3.
What are the key properties of 2-bromo-4-[3-(ethylamino)propylamino]benzonitrile?
2-bromo-4-[3-(ethylamino)propylamino]benzonitrile has a molecular weight of 282.19 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[3-(ethylamino)propylamino]benzonitrile is sourced from PubChem (CID 107280607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).