4-[azepan-4-yl(methyl)amino]-2-bromobenzonitrile

C14H18BrN3 — CID 107280997

IUPAC4-[azepan-4-yl(methyl)amino]-2-bromobenzonitrile
SMILESCN(c1ccc(C#N)c(Br)c1)C1CCCNCC1
InChIInChI=1S/C14H18BrN3/c1-18(12-3-2-7-17-8-6-12)13-5-4-11(10-16)14(15)9-13/h4-5,9,12,17H,2-3,6-8H2,1H3
InChIKeyZZRJMIUYAOQIEK-UHFFFAOYSA-N
MW308.22 g/mol
LogP2.90
Rot. Bonds2

About 4-[azepan-4-yl(methyl)amino]-2-bromobenzonitrile

4-[azepan-4-yl(methyl)amino]-2-bromobenzonitrile (PubChem CID 107280997) has the molecular formula C14H18BrN3 and a molecular weight of 308.22 g/mol. Its IUPAC name is 4-[azepan-4-yl(methyl)amino]-2-bromobenzonitrile.

Molecular Properties

Compound Name4-[azepan-4-yl(methyl)amino]-2-bromobenzonitrile
PubChem CID107280997
Molecular FormulaC14H18BrN3
Molecular Weight308.22 g/mol
Exact Mass307.07
IUPAC Name4-[azepan-4-yl(methyl)amino]-2-bromobenzonitrile
SMILESCN(c1ccc(C#N)c(Br)c1)C1CCCNCC1
InChIInChI=1S/C14H18BrN3/c1-18(12-3-2-7-17-8-6-12)13-5-4-11(10-16)14(15)9-13/h4-5,9,12,17H,2-3,6-8H2,1H3
InChIKeyZZRJMIUYAOQIEK-UHFFFAOYSA-N
XLogP2.90
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.22
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[azepan-4-yl(methyl)amino]-2-(trifluoromethyl)benzonitrile
CID 107174029
4-[(4-aminocyclohexyl)-methylamino]-2-bromobenzonitrile
CID 107280809
4-[cyclopentyl(methyl)amino]-2-(trifluoromethyl)benzonitrile
CID 11521859
N-(azepan-4-yl)-5-chloro-2-cyano-N-methylbenzenesulfonamide
CID 107172940
N-(azepan-4-yl)-3-chloro-4-cyano-N-methylbenzenesulfonamide
CID 107173032
N-[2-bromo-4-(trifluoromethyl)phenyl]-N-methylazepan-4-amine
CID 107174118
2-bromo-4-[methyl(pentan-2-yl)amino]benzonitrile
CID 107275971
5-chloro-2-[methyl(piperidin-3-yl)amino]benzonitrile
CID 55249514
5-bromo-2-[cyclopentyl(methyl)amino]benzonitrile
CID 114890449
N-[1-(3-bromo-4-fluorophenyl)ethyl]-N-methylazepan-4-amine
CID 107172117
2-bromo-4-[3-(dimethylamino)piperidin-1-yl]benzonitrile
CID 107276477
N-methyl-N-(2-methyl-4-nitrophenyl)azepan-4-amine
CID 107173916

Frequently Asked Questions

What is the IUPAC name of 4-[azepan-4-yl(methyl)amino]-2-bromobenzonitrile?
The IUPAC name of 4-[azepan-4-yl(methyl)amino]-2-bromobenzonitrile (CID 107280997) is 4-[azepan-4-yl(methyl)amino]-2-bromobenzonitrile.
What is the SMILES notation for 4-[azepan-4-yl(methyl)amino]-2-bromobenzonitrile?
The canonical SMILES for 4-[azepan-4-yl(methyl)amino]-2-bromobenzonitrile is CN(c1ccc(C#N)c(Br)c1)C1CCCNCC1.
What is the InChIKey of 4-[azepan-4-yl(methyl)amino]-2-bromobenzonitrile?
The InChIKey is ZZRJMIUYAOQIEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3/c1-18(12-3-2-7-17-8-6-12)13-5-4-11(10-16)14(15)9-13/h4-5,9,12,17H,2-3,6-8H2,1H3.
What are the key properties of 4-[azepan-4-yl(methyl)amino]-2-bromobenzonitrile?
4-[azepan-4-yl(methyl)amino]-2-bromobenzonitrile has a molecular weight of 308.22 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[azepan-4-yl(methyl)amino]-2-bromobenzonitrile is sourced from PubChem (CID 107280997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).