4-bromo-7-chloro-N-cyclohexyl-3-cyclopropylisoquinolin-1-amine

C18H20BrClN2 — CID 135002535

IUPAC4-bromo-7-chloro-N-cyclohexyl-3-cyclopropylisoquinolin-1-amine
SMILESClc1ccc2c(Br)c(C3CC3)nc(NC3CCCCC3)c2c1
InChIInChI=1S/C18H20BrClN2/c19-16-14-9-8-12(20)10-15(14)18(22-17(16)11-6-7-11)21-13-4-2-1-3-5-13/h8-11,13H,1-7H2,(H,21,22)
InChIKeyZUOOTKIXCBUQPI-UHFFFAOYSA-N
MW379.73 g/mol
LogP6.27
Rot. Bonds3

About 4-bromo-7-chloro-N-cyclohexyl-3-cyclopropylisoquinolin-1-amine

4-bromo-7-chloro-N-cyclohexyl-3-cyclopropylisoquinolin-1-amine (PubChem CID 135002535) has the molecular formula C18H20BrClN2 and a molecular weight of 379.73 g/mol. Its IUPAC name is 4-bromo-7-chloro-N-cyclohexyl-3-cyclopropylisoquinolin-1-amine.

Molecular Properties

Compound Name4-bromo-7-chloro-N-cyclohexyl-3-cyclopropylisoquinolin-1-amine
PubChem CID135002535
Molecular FormulaC18H20BrClN2
Molecular Weight379.73 g/mol
Exact Mass378.05
IUPAC Name4-bromo-7-chloro-N-cyclohexyl-3-cyclopropylisoquinolin-1-amine
SMILESClc1ccc2c(Br)c(C3CC3)nc(NC3CCCCC3)c2c1
InChIInChI=1S/C18H20BrClN2/c19-16-14-9-8-12(20)10-15(14)18(22-17(16)11-6-7-11)21-13-4-2-1-3-5-13/h8-11,13H,1-7H2,(H,21,22)
InChIKeyZUOOTKIXCBUQPI-UHFFFAOYSA-N
XLogP6.27
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.73
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-7-chloro-N-cyclohexyl-3-cyclopropylisoquinolin-1-amine?
The IUPAC name of 4-bromo-7-chloro-N-cyclohexyl-3-cyclopropylisoquinolin-1-amine (CID 135002535) is 4-bromo-7-chloro-N-cyclohexyl-3-cyclopropylisoquinolin-1-amine.
What is the SMILES notation for 4-bromo-7-chloro-N-cyclohexyl-3-cyclopropylisoquinolin-1-amine?
The canonical SMILES for 4-bromo-7-chloro-N-cyclohexyl-3-cyclopropylisoquinolin-1-amine is Clc1ccc2c(Br)c(C3CC3)nc(NC3CCCCC3)c2c1.
What is the InChIKey of 4-bromo-7-chloro-N-cyclohexyl-3-cyclopropylisoquinolin-1-amine?
The InChIKey is ZUOOTKIXCBUQPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrClN2/c19-16-14-9-8-12(20)10-15(14)18(22-17(16)11-6-7-11)21-13-4-2-1-3-5-13/h8-11,13H,1-7H2,(H,21,22).
What are the key properties of 4-bromo-7-chloro-N-cyclohexyl-3-cyclopropylisoquinolin-1-amine?
4-bromo-7-chloro-N-cyclohexyl-3-cyclopropylisoquinolin-1-amine has a molecular weight of 379.73 g/mol, XLogP of 6.27, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-7-chloro-N-cyclohexyl-3-cyclopropylisoquinolin-1-amine is sourced from PubChem (CID 135002535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).