4-[2-aminoethyl(benzyl)amino]-3-bromobenzonitrile

C16H16BrN3 — CID 106511699

IUPAC4-[2-aminoethyl(benzyl)amino]-3-bromobenzonitrile
SMILESN#Cc1ccc(N(CCN)Cc2ccccc2)c(Br)c1
InChIInChI=1S/C16H16BrN3/c17-15-10-14(11-19)6-7-16(15)20(9-8-18)12-13-4-2-1-3-5-13/h1-7,10H,8-9,12,18H2
InChIKeyAACFFKVGRXSAPQ-UHFFFAOYSA-N
MW330.23 g/mol
LogP3.29
Rot. Bonds5

About 4-[2-aminoethyl(benzyl)amino]-3-bromobenzonitrile

4-[2-aminoethyl(benzyl)amino]-3-bromobenzonitrile (PubChem CID 106511699) has the molecular formula C16H16BrN3 and a molecular weight of 330.23 g/mol. Its IUPAC name is 4-[2-aminoethyl(benzyl)amino]-3-bromobenzonitrile.

Molecular Properties

Compound Name4-[2-aminoethyl(benzyl)amino]-3-bromobenzonitrile
PubChem CID106511699
Molecular FormulaC16H16BrN3
Molecular Weight330.23 g/mol
Exact Mass329.05
IUPAC Name4-[2-aminoethyl(benzyl)amino]-3-bromobenzonitrile
SMILESN#Cc1ccc(N(CCN)Cc2ccccc2)c(Br)c1
InChIInChI=1S/C16H16BrN3/c17-15-10-14(11-19)6-7-16(15)20(9-8-18)12-13-4-2-1-3-5-13/h1-7,10H,8-9,12,18H2
InChIKeyAACFFKVGRXSAPQ-UHFFFAOYSA-N
XLogP3.29
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.23
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N'-benzyl-N'-(2-bromo-4-nitrophenyl)ethane-1,2-diamine
CID 106511695
4-[2-aminoethyl(benzyl)amino]-3-bromobenzamide
CID 106511828
4-[2-aminoethyl(methyl)amino]-3-bromobenzonitrile
CID 82809116
3-amino-4-[benzyl(propyl)amino]benzonitrile
CID 43587707
4-[(2-aminophenyl)methyl-propylamino]-3-bromobenzonitrile
CID 82788895
4-(aminomethyl)-N,N-dibenzyl-2-bromoaniline
CID 130164745
4-[benzyl(2-hydroxyethyl)amino]-3-chlorobenzonitrile
CID 63092619
3-[[2-aminoethyl(benzyl)amino]methyl]benzonitrile
CID 106511326
4-[(3-amino-2,2-dimethylpropyl)-propylamino]-3-bromobenzonitrile
CID 82808752
2-[3-aminopropyl(benzyl)amino]-5-fluorobenzonitrile
CID 107368100
4-[3-aminopropyl(benzyl)amino]naphthalene-1-carbonitrile
CID 114088701
N'-benzyl-N'-(2,5-dimethylphenyl)ethane-1,2-diamine
CID 39357128

Frequently Asked Questions

What is the IUPAC name of 4-[2-aminoethyl(benzyl)amino]-3-bromobenzonitrile?
The IUPAC name of 4-[2-aminoethyl(benzyl)amino]-3-bromobenzonitrile (CID 106511699) is 4-[2-aminoethyl(benzyl)amino]-3-bromobenzonitrile.
What is the SMILES notation for 4-[2-aminoethyl(benzyl)amino]-3-bromobenzonitrile?
The canonical SMILES for 4-[2-aminoethyl(benzyl)amino]-3-bromobenzonitrile is N#Cc1ccc(N(CCN)Cc2ccccc2)c(Br)c1.
What is the InChIKey of 4-[2-aminoethyl(benzyl)amino]-3-bromobenzonitrile?
The InChIKey is AACFFKVGRXSAPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN3/c17-15-10-14(11-19)6-7-16(15)20(9-8-18)12-13-4-2-1-3-5-13/h1-7,10H,8-9,12,18H2.
What are the key properties of 4-[2-aminoethyl(benzyl)amino]-3-bromobenzonitrile?
4-[2-aminoethyl(benzyl)amino]-3-bromobenzonitrile has a molecular weight of 330.23 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-aminoethyl(benzyl)amino]-3-bromobenzonitrile is sourced from PubChem (CID 106511699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).