4-[(4-aminocyclohexyl)-methylamino]-2-bromobenzonitrile

C14H18BrN3 — CID 107280809

IUPAC4-[(4-aminocyclohexyl)-methylamino]-2-bromobenzonitrile
SMILESCN(c1ccc(C#N)c(Br)c1)C1CCC(N)CC1
InChIInChI=1S/C14H18BrN3/c1-18(12-6-3-11(17)4-7-12)13-5-2-10(9-16)14(15)8-13/h2,5,8,11-12H,3-4,6-7,17H2,1H3
InChIKeyANFOVYYKRVGGCM-UHFFFAOYSA-N
MW308.22 g/mol
LogP3.03
Rot. Bonds2

About 4-[(4-aminocyclohexyl)-methylamino]-2-bromobenzonitrile

4-[(4-aminocyclohexyl)-methylamino]-2-bromobenzonitrile (PubChem CID 107280809) has the molecular formula C14H18BrN3 and a molecular weight of 308.22 g/mol. Its IUPAC name is 4-[(4-aminocyclohexyl)-methylamino]-2-bromobenzonitrile.

Molecular Properties

Compound Name4-[(4-aminocyclohexyl)-methylamino]-2-bromobenzonitrile
PubChem CID107280809
Molecular FormulaC14H18BrN3
Molecular Weight308.22 g/mol
Exact Mass307.07
IUPAC Name4-[(4-aminocyclohexyl)-methylamino]-2-bromobenzonitrile
SMILESCN(c1ccc(C#N)c(Br)c1)C1CCC(N)CC1
InChIInChI=1S/C14H18BrN3/c1-18(12-6-3-11(17)4-7-12)13-5-2-10(9-16)14(15)8-13/h2,5,8,11-12H,3-4,6-7,17H2,1H3
InChIKeyANFOVYYKRVGGCM-UHFFFAOYSA-N
XLogP3.03
TPSA53.05 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 ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-aminocyclohexyl)-propylamino]-2-bromobenzonitrile
CID 107280813
4-[azepan-4-yl(methyl)amino]-2-bromobenzonitrile
CID 107280997
ethyl 2-(3-bromo-4-cyano-N-cyclopropylanilino)acetate
CID 107276176
4-bromo-2-[cyclopropyl(methyl)amino]benzonitrile
CID 114901416
2-[(4-aminocyclohexyl)-methylamino]-5-(trifluoromethyl)benzonitrile
CID 79113655
4-N-methyl-4-N-(4-methylphenyl)cyclohexane-1,4-diamine
CID 78917483
2-[(4-aminocyclohexyl)-methylamino]quinoline-4-carbonitrile
CID 79113317
2-bromo-4-[methyl(pentan-2-yl)amino]benzonitrile
CID 107275971
4-[cyclopentyl(methyl)amino]-2-(trifluoromethyl)benzonitrile
CID 11521859
4-N-(4-tert-butylphenyl)-4-N-methylcyclohexane-1,4-diamine
CID 115149728
4-(aminomethyl)-3-bromo-N-(4-ethylcyclohexyl)-N-methylaniline
CID 107274794
2-bromo-4-(N,3-dimethylanilino)benzonitrile
CID 107276249

Frequently Asked Questions

What is the IUPAC name of 4-[(4-aminocyclohexyl)-methylamino]-2-bromobenzonitrile?
The IUPAC name of 4-[(4-aminocyclohexyl)-methylamino]-2-bromobenzonitrile (CID 107280809) is 4-[(4-aminocyclohexyl)-methylamino]-2-bromobenzonitrile.
What is the SMILES notation for 4-[(4-aminocyclohexyl)-methylamino]-2-bromobenzonitrile?
The canonical SMILES for 4-[(4-aminocyclohexyl)-methylamino]-2-bromobenzonitrile is CN(c1ccc(C#N)c(Br)c1)C1CCC(N)CC1.
What is the InChIKey of 4-[(4-aminocyclohexyl)-methylamino]-2-bromobenzonitrile?
The InChIKey is ANFOVYYKRVGGCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3/c1-18(12-6-3-11(17)4-7-12)13-5-2-10(9-16)14(15)8-13/h2,5,8,11-12H,3-4,6-7,17H2,1H3.
What are the key properties of 4-[(4-aminocyclohexyl)-methylamino]-2-bromobenzonitrile?
4-[(4-aminocyclohexyl)-methylamino]-2-bromobenzonitrile has a molecular weight of 308.22 g/mol, XLogP of 3.03, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-aminocyclohexyl)-methylamino]-2-bromobenzonitrile is sourced from PubChem (CID 107280809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).