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

C16H22BrN3 — CID 107280813

IUPAC4-[(4-aminocyclohexyl)-propylamino]-2-bromobenzonitrile
SMILESCCCN(c1ccc(C#N)c(Br)c1)C1CCC(N)CC1
InChIInChI=1S/C16H22BrN3/c1-2-9-20(14-7-4-13(19)5-8-14)15-6-3-12(11-18)16(17)10-15/h3,6,10,13-14H,2,4-5,7-9,19H2,1H3
InChIKeyYLYIGXIFLUEHLZ-UHFFFAOYSA-N
MW336.28 g/mol
LogP3.81
Rot. Bonds4

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

4-[(4-aminocyclohexyl)-propylamino]-2-bromobenzonitrile (PubChem CID 107280813) has the molecular formula C16H22BrN3 and a molecular weight of 336.28 g/mol. Its IUPAC name is 4-[(4-aminocyclohexyl)-propylamino]-2-bromobenzonitrile.

Molecular Properties

Compound Name4-[(4-aminocyclohexyl)-propylamino]-2-bromobenzonitrile
PubChem CID107280813
Molecular FormulaC16H22BrN3
Molecular Weight336.28 g/mol
Exact Mass335.10
IUPAC Name4-[(4-aminocyclohexyl)-propylamino]-2-bromobenzonitrile
SMILESCCCN(c1ccc(C#N)c(Br)c1)C1CCC(N)CC1
InChIInChI=1S/C16H22BrN3/c1-2-9-20(14-7-4-13(19)5-8-14)15-6-3-12(11-18)16(17)10-15/h3,6,10,13-14H,2,4-5,7-9,19H2,1H3
InChIKeyYLYIGXIFLUEHLZ-UHFFFAOYSA-N
XLogP3.81
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.28
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-aminocyclohexyl)-methylamino]-2-bromobenzonitrile
CID 107280809
ethyl 2-(3-bromo-4-cyano-N-cyclopropylanilino)acetate
CID 107276176
5-amino-2-[cyclopropyl(propyl)amino]benzonitrile
CID 61295595
2-[cyclopropyl(propyl)amino]-5-methylbenzonitrile
CID 107927022
5-chloro-2-[cyclopropyl(propyl)amino]benzonitrile
CID 62494076
4-[(3-aminophenyl)methyl-propylamino]-2-bromobenzonitrile
CID 107281139
4-N-(5-bromo-2-nitrophenyl)-4-N-propylcyclohexane-1,4-diamine
CID 79117711
2-bromo-4-[methyl(pentan-2-yl)amino]benzonitrile
CID 107275971
2-(3-bromo-4-cyano-N-propylanilino)-N,N-dimethylacetamide
CID 107276141
3-N-(4-ethylcyclohexyl)-3-N-propylbenzene-1,3-diamine
CID 64748721
3-amino-2-[cyclopropyl(propyl)amino]pyridine-4-carbonitrile
CID 82816961
4-N-(3-bromo-5-nitro-2-pyridinyl)-4-N-propylcyclohexane-1,4-diamine
CID 79531137

Frequently Asked Questions

What is the IUPAC name of 4-[(4-aminocyclohexyl)-propylamino]-2-bromobenzonitrile?
The IUPAC name of 4-[(4-aminocyclohexyl)-propylamino]-2-bromobenzonitrile (CID 107280813) is 4-[(4-aminocyclohexyl)-propylamino]-2-bromobenzonitrile.
What is the SMILES notation for 4-[(4-aminocyclohexyl)-propylamino]-2-bromobenzonitrile?
The canonical SMILES for 4-[(4-aminocyclohexyl)-propylamino]-2-bromobenzonitrile is CCCN(c1ccc(C#N)c(Br)c1)C1CCC(N)CC1.
What is the InChIKey of 4-[(4-aminocyclohexyl)-propylamino]-2-bromobenzonitrile?
The InChIKey is YLYIGXIFLUEHLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3/c1-2-9-20(14-7-4-13(19)5-8-14)15-6-3-12(11-18)16(17)10-15/h3,6,10,13-14H,2,4-5,7-9,19H2,1H3.
What are the key properties of 4-[(4-aminocyclohexyl)-propylamino]-2-bromobenzonitrile?
4-[(4-aminocyclohexyl)-propylamino]-2-bromobenzonitrile has a molecular weight of 336.28 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-aminocyclohexyl)-propylamino]-2-bromobenzonitrile is sourced from PubChem (CID 107280813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).