4-[(2-amino-2-cyclopropylethyl)amino]-2-bromobenzonitrile

C12H14BrN3 — CID 107280864

IUPAC4-[(2-amino-2-cyclopropylethyl)amino]-2-bromobenzonitrile
SMILESN#Cc1ccc(NCC(N)C2CC2)cc1Br
InChIInChI=1S/C12H14BrN3/c13-11-5-10(4-3-9(11)6-14)16-7-12(15)8-1-2-8/h3-5,8,12,16H,1-2,7,15H2
InChIKeyJOGJNRFCEPMRQS-UHFFFAOYSA-N
MW280.17 g/mol
LogP2.47
Rot. Bonds4

About 4-[(2-amino-2-cyclopropylethyl)amino]-2-bromobenzonitrile

4-[(2-amino-2-cyclopropylethyl)amino]-2-bromobenzonitrile (PubChem CID 107280864) has the molecular formula C12H14BrN3 and a molecular weight of 280.17 g/mol. Its IUPAC name is 4-[(2-amino-2-cyclopropylethyl)amino]-2-bromobenzonitrile.

Molecular Properties

Compound Name4-[(2-amino-2-cyclopropylethyl)amino]-2-bromobenzonitrile
PubChem CID107280864
Molecular FormulaC12H14BrN3
Molecular Weight280.17 g/mol
Exact Mass279.04
IUPAC Name4-[(2-amino-2-cyclopropylethyl)amino]-2-bromobenzonitrile
SMILESN#Cc1ccc(NCC(N)C2CC2)cc1Br
InChIInChI=1S/C12H14BrN3/c13-11-5-10(4-3-9(11)6-14)16-7-12(15)8-1-2-8/h3-5,8,12,16H,1-2,7,15H2
InChIKeyJOGJNRFCEPMRQS-UHFFFAOYSA-N
XLogP2.47
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.17
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[(2-amino-2-cyclopropylethyl)amino]-2-bromobenzonitrile 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-(2-ethylbutylamino)benzonitrile
CID 107276756
2-bromo-4-(dicyclopropylmethylamino)benzonitrile
CID 107276087
2-amino-N-(3-bromo-4-cyanophenyl)-3-cyclopropylpropanamide
CID 112736075
2-bromo-4-[(2-hydroxy-2-phenylethyl)amino]benzonitrile
CID 107280291
2-bromo-4-[(2-ethyl-4-hydroxybutyl)amino]benzonitrile
CID 107276540
4-(4-aminobutylamino)-2-bromobenzonitrile
CID 107278491
2-bromo-4-[(1-hydroxycyclohexyl)methylamino]benzonitrile
CID 107280349
2-bromo-4-[(2-methylcyclopentyl)methylamino]benzonitrile
CID 107418654
2-bromo-4-[[2-(hydroxymethyl)cyclohexyl]methylamino]benzonitrile
CID 107276475
2-bromo-4-(1-cyclohexylethylamino)benzonitrile
CID 107276282
4-[(2-amino-2-cyclopropylethyl)amino]benzenesulfonamide
CID 63760437
2-bromo-4-(2-methoxyethylamino)benzonitrile
CID 107275717

Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-2-cyclopropylethyl)amino]-2-bromobenzonitrile?
The IUPAC name of 4-[(2-amino-2-cyclopropylethyl)amino]-2-bromobenzonitrile (CID 107280864) is 4-[(2-amino-2-cyclopropylethyl)amino]-2-bromobenzonitrile.
What is the SMILES notation for 4-[(2-amino-2-cyclopropylethyl)amino]-2-bromobenzonitrile?
The canonical SMILES for 4-[(2-amino-2-cyclopropylethyl)amino]-2-bromobenzonitrile is N#Cc1ccc(NCC(N)C2CC2)cc1Br.
What is the InChIKey of 4-[(2-amino-2-cyclopropylethyl)amino]-2-bromobenzonitrile?
The InChIKey is JOGJNRFCEPMRQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3/c13-11-5-10(4-3-9(11)6-14)16-7-12(15)8-1-2-8/h3-5,8,12,16H,1-2,7,15H2.
What are the key properties of 4-[(2-amino-2-cyclopropylethyl)amino]-2-bromobenzonitrile?
4-[(2-amino-2-cyclopropylethyl)amino]-2-bromobenzonitrile has a molecular weight of 280.17 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-2-cyclopropylethyl)amino]-2-bromobenzonitrile is sourced from PubChem (CID 107280864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).