5-bromo-2-[cyclopropyl(3-methylbutyl)amino]benzonitrile

C15H19BrN2 — CID 114890575

IUPAC5-bromo-2-[cyclopropyl(3-methylbutyl)amino]benzonitrile
SMILESCC(C)CCN(c1ccc(Br)cc1C#N)C1CC1
InChIInChI=1S/C15H19BrN2/c1-11(2)7-8-18(14-4-5-14)15-6-3-13(16)9-12(15)10-17/h3,6,9,11,14H,4-5,7-8H2,1-2H3
InChIKeyZBZFKEITGIAFJJ-UHFFFAOYSA-N
MW307.24 g/mol
LogP4.34
Rot. Bonds5

About 5-bromo-2-[cyclopropyl(3-methylbutyl)amino]benzonitrile

5-bromo-2-[cyclopropyl(3-methylbutyl)amino]benzonitrile (PubChem CID 114890575) has the molecular formula C15H19BrN2 and a molecular weight of 307.24 g/mol. Its IUPAC name is 5-bromo-2-[cyclopropyl(3-methylbutyl)amino]benzonitrile.

Molecular Properties

Compound Name5-bromo-2-[cyclopropyl(3-methylbutyl)amino]benzonitrile
PubChem CID114890575
Molecular FormulaC15H19BrN2
Molecular Weight307.24 g/mol
Exact Mass306.07
IUPAC Name5-bromo-2-[cyclopropyl(3-methylbutyl)amino]benzonitrile
SMILESCC(C)CCN(c1ccc(Br)cc1C#N)C1CC1
InChIInChI=1S/C15H19BrN2/c1-11(2)7-8-18(14-4-5-14)15-6-3-13(16)9-12(15)10-17/h3,6,9,11,14H,4-5,7-8H2,1-2H3
InChIKeyZBZFKEITGIAFJJ-UHFFFAOYSA-N
XLogP4.34
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.24
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 5-bromo-2-[cyclopropyl(3-methylbutyl)amino]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

2-[cyclopropyl(2-methylpropyl)amino]-5-fluorobenzonitrile
CID 55232315
2-amino-3-[cyclopentyl(3-methylbutyl)amino]benzonitrile
CID 104716929
5-bromo-2-[cyclopentyl(methyl)amino]benzonitrile
CID 114890449
5-amino-2-[cyclopropyl(propyl)amino]benzonitrile
CID 61295595
5-bromo-2-[cyclopropyl(thiophen-2-ylmethyl)amino]benzonitrile
CID 114890523
2-[cyclopropyl(propyl)amino]-5-methylbenzonitrile
CID 107927022
3-bromo-4-[cyclopropyl(3-methylbutyl)amino]benzenecarbothioamide
CID 82804547
5-chloro-2-[cyclopropyl(propyl)amino]benzonitrile
CID 62494076
4-bromo-2-[cyclopropyl(methyl)amino]benzonitrile
CID 114901416
5-bromo-N-cyclopropyl-N-(3-methylbutyl)pyridin-2-amine
CID 78974449
4-bromo-2-N-cyclopropyl-5-fluoro-2-N-(3-methylbutyl)benzene-1,2-diamine
CID 116735733
4-[cyclopropyl(2-methylpropyl)amino]-2,3-difluorobenzonitrile
CID 107933598

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[cyclopropyl(3-methylbutyl)amino]benzonitrile?
The IUPAC name of 5-bromo-2-[cyclopropyl(3-methylbutyl)amino]benzonitrile (CID 114890575) is 5-bromo-2-[cyclopropyl(3-methylbutyl)amino]benzonitrile.
What is the SMILES notation for 5-bromo-2-[cyclopropyl(3-methylbutyl)amino]benzonitrile?
The canonical SMILES for 5-bromo-2-[cyclopropyl(3-methylbutyl)amino]benzonitrile is CC(C)CCN(c1ccc(Br)cc1C#N)C1CC1.
What is the InChIKey of 5-bromo-2-[cyclopropyl(3-methylbutyl)amino]benzonitrile?
The InChIKey is ZBZFKEITGIAFJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2/c1-11(2)7-8-18(14-4-5-14)15-6-3-13(16)9-12(15)10-17/h3,6,9,11,14H,4-5,7-8H2,1-2H3.
What are the key properties of 5-bromo-2-[cyclopropyl(3-methylbutyl)amino]benzonitrile?
5-bromo-2-[cyclopropyl(3-methylbutyl)amino]benzonitrile has a molecular weight of 307.24 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[cyclopropyl(3-methylbutyl)amino]benzonitrile is sourced from PubChem (CID 114890575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).