5-bromo-2-[2-[cyclopropyl(ethyl)amino]ethylamino]benzonitrile

C14H18BrN3 — CID 114132656

IUPAC5-bromo-2-[2-[cyclopropyl(ethyl)amino]ethylamino]benzonitrile
SMILESCCN(CCNc1ccc(Br)cc1C#N)C1CC1
InChIInChI=1S/C14H18BrN3/c1-2-18(13-4-5-13)8-7-17-14-6-3-12(15)9-11(14)10-16/h3,6,9,13,17H,2,4-5,7-8H2,1H3
InChIKeyAIFJPCHVZFUAFU-UHFFFAOYSA-N
MW308.22 g/mol
LogP3.22
Rot. Bonds6

About 5-bromo-2-[2-[cyclopropyl(ethyl)amino]ethylamino]benzonitrile

5-bromo-2-[2-[cyclopropyl(ethyl)amino]ethylamino]benzonitrile (PubChem CID 114132656) has the molecular formula C14H18BrN3 and a molecular weight of 308.22 g/mol. Its IUPAC name is 5-bromo-2-[2-[cyclopropyl(ethyl)amino]ethylamino]benzonitrile.

Molecular Properties

Compound Name5-bromo-2-[2-[cyclopropyl(ethyl)amino]ethylamino]benzonitrile
PubChem CID114132656
Molecular FormulaC14H18BrN3
Molecular Weight308.22 g/mol
Exact Mass307.07
IUPAC Name5-bromo-2-[2-[cyclopropyl(ethyl)amino]ethylamino]benzonitrile
SMILESCCN(CCNc1ccc(Br)cc1C#N)C1CC1
InChIInChI=1S/C14H18BrN3/c1-2-18(13-4-5-13)8-7-17-14-6-3-12(15)9-11(14)10-16/h3,6,9,13,17H,2,4-5,7-8H2,1H3
InChIKeyAIFJPCHVZFUAFU-UHFFFAOYSA-N
XLogP3.22
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.22
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-bromo-2-[2-[cyclopropyl(ethyl)amino]ethylamino]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-bromo-2-[2-[cyclopentyl(methyl)amino]ethylamino]benzonitrile
CID 114890677
5-bromo-2-[2-[cyclopropyl(methyl)amino]propylamino]benzonitrile
CID 114132670
3-chloro-2-[2-[cyclopropyl(ethyl)amino]ethylamino]pyridine-4-carbonitrile
CID 114132665
5-bromo-2-(2,2-dicyclopropylethylamino)benzonitrile
CID 114890736
5-bromo-2-(prop-2-ynylamino)benzonitrile
CID 82708252
2-(4-bromo-2-cyanoanilino)-N,N-dimethylethanesulfonamide
CID 106338562
N-[2-(4-bromo-2-cyanoanilino)ethyl]acetamide
CID 75519932
4-N-[2-[cyclopropyl(ethyl)amino]ethyl]-2-methylbenzene-1,4-diamine
CID 114132964
4,5-dichloro-2-N-[2-[cyclopropyl(ethyl)amino]ethyl]benzene-1,2-diamine
CID 114132957
2-(4-bromo-2-cyanoanilino)-N-methylethanesulfonamide
CID 114175304
1-N-[2-[cyclopropyl(ethyl)amino]ethyl]-3-methylbenzene-1,2-diamine
CID 114132963
5-bromo-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzonitrile
CID 113381723

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[2-[cyclopropyl(ethyl)amino]ethylamino]benzonitrile?
The IUPAC name of 5-bromo-2-[2-[cyclopropyl(ethyl)amino]ethylamino]benzonitrile (CID 114132656) is 5-bromo-2-[2-[cyclopropyl(ethyl)amino]ethylamino]benzonitrile.
What is the SMILES notation for 5-bromo-2-[2-[cyclopropyl(ethyl)amino]ethylamino]benzonitrile?
The canonical SMILES for 5-bromo-2-[2-[cyclopropyl(ethyl)amino]ethylamino]benzonitrile is CCN(CCNc1ccc(Br)cc1C#N)C1CC1.
What is the InChIKey of 5-bromo-2-[2-[cyclopropyl(ethyl)amino]ethylamino]benzonitrile?
The InChIKey is AIFJPCHVZFUAFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3/c1-2-18(13-4-5-13)8-7-17-14-6-3-12(15)9-11(14)10-16/h3,6,9,13,17H,2,4-5,7-8H2,1H3.
What are the key properties of 5-bromo-2-[2-[cyclopropyl(ethyl)amino]ethylamino]benzonitrile?
5-bromo-2-[2-[cyclopropyl(ethyl)amino]ethylamino]benzonitrile has a molecular weight of 308.22 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[2-[cyclopropyl(ethyl)amino]ethylamino]benzonitrile is sourced from PubChem (CID 114132656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).