3-[1-[2-aminoethyl(ethyl)amino]ethyl]-4-bromobenzonitrile

C13H18BrN3 — CID 170695985

IUPAC3-[1-[2-aminoethyl(ethyl)amino]ethyl]-4-bromobenzonitrile
SMILESCCN(CCN)C(C)c1cc(C#N)ccc1Br
InChIInChI=1S/C13H18BrN3/c1-3-17(7-6-15)10(2)12-8-11(9-16)4-5-13(12)14/h4-5,8,10H,3,6-7,15H2,1-2H3
InChIKeyXZFTYUPIQBYRIN-UHFFFAOYSA-N
MW296.21 g/mol
LogP2.66
Rot. Bonds5

About 3-[1-[2-aminoethyl(ethyl)amino]ethyl]-4-bromobenzonitrile

3-[1-[2-aminoethyl(ethyl)amino]ethyl]-4-bromobenzonitrile (PubChem CID 170695985) has the molecular formula C13H18BrN3 and a molecular weight of 296.21 g/mol. Its IUPAC name is 3-[1-[2-aminoethyl(ethyl)amino]ethyl]-4-bromobenzonitrile.

Molecular Properties

Compound Name3-[1-[2-aminoethyl(ethyl)amino]ethyl]-4-bromobenzonitrile
PubChem CID170695985
Molecular FormulaC13H18BrN3
Molecular Weight296.21 g/mol
Exact Mass295.07
IUPAC Name3-[1-[2-aminoethyl(ethyl)amino]ethyl]-4-bromobenzonitrile
SMILESCCN(CCN)C(C)c1cc(C#N)ccc1Br
InChIInChI=1S/C13H18BrN3/c1-3-17(7-6-15)10(2)12-8-11(9-16)4-5-13(12)14/h4-5,8,10H,3,6-7,15H2,1-2H3
InChIKeyXZFTYUPIQBYRIN-UHFFFAOYSA-N
XLogP2.66
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.21
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N'-[1-(3-bromo-2-chlorophenyl)ethyl]-N'-ethylethane-1,2-diamine
CID 170696011
4-[2-aminoethyl(methyl)amino]-3-bromobenzonitrile
CID 82809116
N'-ethyl-N'-[1-(4-propan-2-ylphenyl)ethyl]ethane-1,2-diamine
CID 114231042
3-bromo-4-[ethyl(propan-2-yl)amino]benzonitrile
CID 82797725
3-(1,2-diaminoethyl)-4-ethylbenzonitrile
CID 130062223
4-[2-aminoethyl(benzyl)amino]-3-bromobenzonitrile
CID 106511699
3-bromo-4-[ethyl(methyl)amino]benzonitrile
CID 82797491
4-bromo-3-[(4-chlorophenyl)-hydroxymethyl]benzonitrile
CID 142416614
3-[(1S)-1-aminopropyl]-4-fluorobenzonitrile
CID 130742147
3-[[1-(dimethylamino)propan-2-yl-ethylamino]methyl]-4-fluorobenzonitrile
CID 103188917
3-bromo-4-[pentyl(propan-2-yl)amino]benzonitrile
CID 82798518
4-pentan-2-yl-3-(trifluoromethyl)benzonitrile
CID 146382779

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-aminoethyl(ethyl)amino]ethyl]-4-bromobenzonitrile?
The IUPAC name of 3-[1-[2-aminoethyl(ethyl)amino]ethyl]-4-bromobenzonitrile (CID 170695985) is 3-[1-[2-aminoethyl(ethyl)amino]ethyl]-4-bromobenzonitrile.
What is the SMILES notation for 3-[1-[2-aminoethyl(ethyl)amino]ethyl]-4-bromobenzonitrile?
The canonical SMILES for 3-[1-[2-aminoethyl(ethyl)amino]ethyl]-4-bromobenzonitrile is CCN(CCN)C(C)c1cc(C#N)ccc1Br.
What is the InChIKey of 3-[1-[2-aminoethyl(ethyl)amino]ethyl]-4-bromobenzonitrile?
The InChIKey is XZFTYUPIQBYRIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3/c1-3-17(7-6-15)10(2)12-8-11(9-16)4-5-13(12)14/h4-5,8,10H,3,6-7,15H2,1-2H3.
What are the key properties of 3-[1-[2-aminoethyl(ethyl)amino]ethyl]-4-bromobenzonitrile?
3-[1-[2-aminoethyl(ethyl)amino]ethyl]-4-bromobenzonitrile has a molecular weight of 296.21 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-aminoethyl(ethyl)amino]ethyl]-4-bromobenzonitrile is sourced from PubChem (CID 170695985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).