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

C10H12BrN3 — CID 82809116

IUPAC4-[2-aminoethyl(methyl)amino]-3-bromobenzonitrile
SMILESCN(CCN)c1ccc(C#N)cc1Br
InChIInChI=1S/C10H12BrN3/c1-14(5-4-12)10-3-2-8(7-13)6-9(10)11/h2-3,6H,4-5,12H2,1H3
InChIKeyYOZBCFJMNSYJLC-UHFFFAOYSA-N
MW254.13 g/mol
LogP1.72
Rot. Bonds3

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

4-[2-aminoethyl(methyl)amino]-3-bromobenzonitrile (PubChem CID 82809116) has the molecular formula C10H12BrN3 and a molecular weight of 254.13 g/mol. Its IUPAC name is 4-[2-aminoethyl(methyl)amino]-3-bromobenzonitrile.

Molecular Properties

Compound Name4-[2-aminoethyl(methyl)amino]-3-bromobenzonitrile
PubChem CID82809116
Molecular FormulaC10H12BrN3
Molecular Weight254.13 g/mol
Exact Mass253.02
IUPAC Name4-[2-aminoethyl(methyl)amino]-3-bromobenzonitrile
SMILESCN(CCN)c1ccc(C#N)cc1Br
InChIInChI=1S/C10H12BrN3/c1-14(5-4-12)10-3-2-8(7-13)6-9(10)11/h2-3,6H,4-5,12H2,1H3
InChIKeyYOZBCFJMNSYJLC-UHFFFAOYSA-N
XLogP1.72
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.13
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-4-[butyl(methyl)amino]benzonitrile
CID 82796941
3-bromo-4-[ethyl(methyl)amino]benzonitrile
CID 82797491
3-bromo-4-[methyl(2-pyridin-4-ylethyl)amino]benzonitrile
CID 82713869
3-bromo-4-[methyl(2,2,2-trifluoroethyl)amino]benzonitrile
CID 82798160
3-bromo-4-[methyl(2-methylbutyl)amino]benzonitrile
CID 82798373
4-[2-aminoethyl(benzyl)amino]-3-bromobenzonitrile
CID 106511699
4-[3-aminopropyl(methyl)amino]-3-chlorobenzonitrile
CID 115319353
4-[(3-amino-2,2-dimethylpropyl)-propylamino]-3-bromobenzonitrile
CID 82808752
3-amino-4-[methyl(propyl)amino]benzonitrile
CID 43518165
3-bromo-4-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzonitrile
CID 114949327
3-bromo-4-[ethyl(propan-2-yl)amino]benzonitrile
CID 82797725
3-bromo-4-[propyl(2,2,2-trifluoroethyl)amino]benzonitrile
CID 82797615

Frequently Asked Questions

What is the IUPAC name of 4-[2-aminoethyl(methyl)amino]-3-bromobenzonitrile?
The IUPAC name of 4-[2-aminoethyl(methyl)amino]-3-bromobenzonitrile (CID 82809116) is 4-[2-aminoethyl(methyl)amino]-3-bromobenzonitrile.
What is the SMILES notation for 4-[2-aminoethyl(methyl)amino]-3-bromobenzonitrile?
The canonical SMILES for 4-[2-aminoethyl(methyl)amino]-3-bromobenzonitrile is CN(CCN)c1ccc(C#N)cc1Br.
What is the InChIKey of 4-[2-aminoethyl(methyl)amino]-3-bromobenzonitrile?
The InChIKey is YOZBCFJMNSYJLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrN3/c1-14(5-4-12)10-3-2-8(7-13)6-9(10)11/h2-3,6H,4-5,12H2,1H3.
What are the key properties of 4-[2-aminoethyl(methyl)amino]-3-bromobenzonitrile?
4-[2-aminoethyl(methyl)amino]-3-bromobenzonitrile has a molecular weight of 254.13 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-aminoethyl(methyl)amino]-3-bromobenzonitrile is sourced from PubChem (CID 82809116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).