4-[(4-aminophenyl)methyl-cyclopropylamino]-3-bromobenzonitrile

C17H16BrN3 — CID 82789919

IUPAC4-[(4-aminophenyl)methyl-cyclopropylamino]-3-bromobenzonitrile
SMILESN#Cc1ccc(N(Cc2ccc(N)cc2)C2CC2)c(Br)c1
InChIInChI=1S/C17H16BrN3/c18-16-9-13(10-19)3-8-17(16)21(15-6-7-15)11-12-1-4-14(20)5-2-12/h1-5,8-9,15H,6-7,11,20H2
InChIKeyHXEBNRKOLFPYFP-UHFFFAOYSA-N
MW342.24 g/mol
LogP4.07
Rot. Bonds4

About 4-[(4-aminophenyl)methyl-cyclopropylamino]-3-bromobenzonitrile

4-[(4-aminophenyl)methyl-cyclopropylamino]-3-bromobenzonitrile (PubChem CID 82789919) has the molecular formula C17H16BrN3 and a molecular weight of 342.24 g/mol. Its IUPAC name is 4-[(4-aminophenyl)methyl-cyclopropylamino]-3-bromobenzonitrile.

Molecular Properties

Compound Name4-[(4-aminophenyl)methyl-cyclopropylamino]-3-bromobenzonitrile
PubChem CID82789919
Molecular FormulaC17H16BrN3
Molecular Weight342.24 g/mol
Exact Mass341.05
IUPAC Name4-[(4-aminophenyl)methyl-cyclopropylamino]-3-bromobenzonitrile
SMILESN#Cc1ccc(N(Cc2ccc(N)cc2)C2CC2)c(Br)c1
InChIInChI=1S/C17H16BrN3/c18-16-9-13(10-19)3-8-17(16)21(15-6-7-15)11-12-1-4-14(20)5-2-12/h1-5,8-9,15H,6-7,11,20H2
InChIKeyHXEBNRKOLFPYFP-UHFFFAOYSA-N
XLogP4.07
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.24
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-bromo-4-[cyclopropyl(ethyl)amino]benzonitrile
CID 82797601
2-[(4-aminophenyl)methyl-cyclopropylamino]benzonitrile
CID 60876666
3-[(4-aminophenyl)methyl-cyclopropylamino]pyridazine-4-carbonitrile
CID 80516550
N-[(4-aminophenyl)methyl]-3-chloro-N-cyclopropylpyridin-4-amine
CID 79840541
2-[(4-aminophenyl)methyl-cyclopropylamino]pyridine-3-carbonitrile
CID 60876489
N-[(4-aminophenyl)methyl]-3-bromo-5-chloro-N-cyclopropylpyridin-2-amine
CID 114836415
1-N-benzyl-1-N-cyclopropyl-2-iodobenzene-1,4-diamine
CID 66094976
3-bromo-4-[ethyl(methyl)amino]benzonitrile
CID 82797491
4-[2-aminoethyl(benzyl)amino]-3-bromobenzonitrile
CID 106511699
3-amino-4-[(4-bromophenyl)methyl-methylamino]benzonitrile
CID 61415342
4-[[(4-bromophenyl)methyl-cyclopropylamino]methyl]aniline
CID 43460624
4-[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]-3-bromobenzonitrile
CID 82810191

Frequently Asked Questions

What is the IUPAC name of 4-[(4-aminophenyl)methyl-cyclopropylamino]-3-bromobenzonitrile?
The IUPAC name of 4-[(4-aminophenyl)methyl-cyclopropylamino]-3-bromobenzonitrile (CID 82789919) is 4-[(4-aminophenyl)methyl-cyclopropylamino]-3-bromobenzonitrile.
What is the SMILES notation for 4-[(4-aminophenyl)methyl-cyclopropylamino]-3-bromobenzonitrile?
The canonical SMILES for 4-[(4-aminophenyl)methyl-cyclopropylamino]-3-bromobenzonitrile is N#Cc1ccc(N(Cc2ccc(N)cc2)C2CC2)c(Br)c1.
What is the InChIKey of 4-[(4-aminophenyl)methyl-cyclopropylamino]-3-bromobenzonitrile?
The InChIKey is HXEBNRKOLFPYFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN3/c18-16-9-13(10-19)3-8-17(16)21(15-6-7-15)11-12-1-4-14(20)5-2-12/h1-5,8-9,15H,6-7,11,20H2.
What are the key properties of 4-[(4-aminophenyl)methyl-cyclopropylamino]-3-bromobenzonitrile?
4-[(4-aminophenyl)methyl-cyclopropylamino]-3-bromobenzonitrile has a molecular weight of 342.24 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-aminophenyl)methyl-cyclopropylamino]-3-bromobenzonitrile is sourced from PubChem (CID 82789919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).