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

2-(4-Bromophenyl)-1,4,7,10-tetrazacyclododecane
CID 44453743
2-(2-Bromophenyl)-2-(dimethylamino)acetonitrile
CID 10657608
[(4-Bromophenyl)methyl][2-(dimethylamino)ethyl]amine
CID 3300601
2-(4-Bromo-3-methylphenyl)pyrrolidine
CID 53403625
[2-Amino-2-(4-bromophenyl)ethyl]dimethylamine
CID 16643565
2-(4-Bromophenyl)-2-(4-methylpiperazin-1-yl)acetonitrile
CID 24276693
(1-(2-Bromophenyl)ethyl)(propyl)amine
CID 24697148
[(4-Bromophenyl)methyl](octan-2-yl)amine
CID 43220740
(2S)-(4-bromophenyl)(piperazin-1-yl)acetonitrile
CID 28122679
3-({1,2-Bis(4-bromophenyl)-2-[(2-cyanoethyl)amino]ethyl}amino)propanenitrile
CID 4590981
2-(4-Bromophenyl)-2-(piperazin-1-yl)acetonitrile
CID 20116122
2-[[1-(3-Bromophenyl)ethylamino]methyl]pentanedinitrile
CID 45811248

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).