1-(4-bromo-2-chlorophenyl)-1-isoquinolin-4-ylethanamine

C17H14BrClN2 — CID 82778678

IUPAC1-(4-bromo-2-chlorophenyl)-1-isoquinolin-4-ylethanamine
SMILESCC(N)(c1ccc(Br)cc1Cl)c1cncc2ccccc12
InChIInChI=1S/C17H14BrClN2/c1-17(20,14-7-6-12(18)8-16(14)19)15-10-21-9-11-4-2-3-5-13(11)15/h2-10H,20H2,1H3
InChIKeyKVCLUTDUXQSDSZ-UHFFFAOYSA-N
MW361.67 g/mol
LogP4.87
Rot. Bonds2

About 1-(4-bromo-2-chlorophenyl)-1-isoquinolin-4-ylethanamine

1-(4-bromo-2-chlorophenyl)-1-isoquinolin-4-ylethanamine (PubChem CID 82778678) has the molecular formula C17H14BrClN2 and a molecular weight of 361.67 g/mol. Its IUPAC name is 1-(4-bromo-2-chlorophenyl)-1-isoquinolin-4-ylethanamine.

Molecular Properties

Compound Name1-(4-bromo-2-chlorophenyl)-1-isoquinolin-4-ylethanamine
PubChem CID82778678
Molecular FormulaC17H14BrClN2
Molecular Weight361.67 g/mol
Exact Mass360.00
IUPAC Name1-(4-bromo-2-chlorophenyl)-1-isoquinolin-4-ylethanamine
SMILESCC(N)(c1ccc(Br)cc1Cl)c1cncc2ccccc12
InChIInChI=1S/C17H14BrClN2/c1-17(20,14-7-6-12(18)8-16(14)19)15-10-21-9-11-4-2-3-5-13(11)15/h2-10H,20H2,1H3
InChIKeyKVCLUTDUXQSDSZ-UHFFFAOYSA-N
XLogP4.87
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.67
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-chlorophenyl)-1-isoquinolin-4-ylethanamine?
The IUPAC name of 1-(4-bromo-2-chlorophenyl)-1-isoquinolin-4-ylethanamine (CID 82778678) is 1-(4-bromo-2-chlorophenyl)-1-isoquinolin-4-ylethanamine.
What is the SMILES notation for 1-(4-bromo-2-chlorophenyl)-1-isoquinolin-4-ylethanamine?
The canonical SMILES for 1-(4-bromo-2-chlorophenyl)-1-isoquinolin-4-ylethanamine is CC(N)(c1ccc(Br)cc1Cl)c1cncc2ccccc12.
What is the InChIKey of 1-(4-bromo-2-chlorophenyl)-1-isoquinolin-4-ylethanamine?
The InChIKey is KVCLUTDUXQSDSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrClN2/c1-17(20,14-7-6-12(18)8-16(14)19)15-10-21-9-11-4-2-3-5-13(11)15/h2-10H,20H2,1H3.
What are the key properties of 1-(4-bromo-2-chlorophenyl)-1-isoquinolin-4-ylethanamine?
1-(4-bromo-2-chlorophenyl)-1-isoquinolin-4-ylethanamine has a molecular weight of 361.67 g/mol, XLogP of 4.87, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-chlorophenyl)-1-isoquinolin-4-ylethanamine is sourced from PubChem (CID 82778678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).