[1-[(4-chlorophenyl)methoxy]isoquinolin-3-yl]methanamine

C17H15ClN2O — CID 65125880

IUPAC[1-[(4-chlorophenyl)methoxy]isoquinolin-3-yl]methanamine
SMILESNCc1cc2ccccc2c(OCc2ccc(Cl)cc2)n1
InChIInChI=1S/C17H15ClN2O/c18-14-7-5-12(6-8-14)11-21-17-16-4-2-1-3-13(16)9-15(10-19)20-17/h1-9H,10-11,19H2
InChIKeyCPJWPJZYUXVIHF-UHFFFAOYSA-N
MW298.77 g/mol
LogP3.93
Rot. Bonds4

About [1-[(4-chlorophenyl)methoxy]isoquinolin-3-yl]methanamine

[1-[(4-chlorophenyl)methoxy]isoquinolin-3-yl]methanamine (PubChem CID 65125880) has the molecular formula C17H15ClN2O and a molecular weight of 298.77 g/mol. Its IUPAC name is [1-[(4-chlorophenyl)methoxy]isoquinolin-3-yl]methanamine.

Molecular Properties

Compound Name[1-[(4-chlorophenyl)methoxy]isoquinolin-3-yl]methanamine
PubChem CID65125880
Molecular FormulaC17H15ClN2O
Molecular Weight298.77 g/mol
Exact Mass298.09
IUPAC Name[1-[(4-chlorophenyl)methoxy]isoquinolin-3-yl]methanamine
SMILESNCc1cc2ccccc2c(OCc2ccc(Cl)cc2)n1
InChIInChI=1S/C17H15ClN2O/c18-14-7-5-12(6-8-14)11-21-17-16-4-2-1-3-13(16)9-15(10-19)20-17/h1-9H,10-11,19H2
InChIKeyCPJWPJZYUXVIHF-UHFFFAOYSA-N
XLogP3.93
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-[(4-chlorophenyl)methoxy]isoquinolin-3-yl]methanamine?
The IUPAC name of [1-[(4-chlorophenyl)methoxy]isoquinolin-3-yl]methanamine (CID 65125880) is [1-[(4-chlorophenyl)methoxy]isoquinolin-3-yl]methanamine.
What is the SMILES notation for [1-[(4-chlorophenyl)methoxy]isoquinolin-3-yl]methanamine?
The canonical SMILES for [1-[(4-chlorophenyl)methoxy]isoquinolin-3-yl]methanamine is NCc1cc2ccccc2c(OCc2ccc(Cl)cc2)n1.
What is the InChIKey of [1-[(4-chlorophenyl)methoxy]isoquinolin-3-yl]methanamine?
The InChIKey is CPJWPJZYUXVIHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O/c18-14-7-5-12(6-8-14)11-21-17-16-4-2-1-3-13(16)9-15(10-19)20-17/h1-9H,10-11,19H2.
What are the key properties of [1-[(4-chlorophenyl)methoxy]isoquinolin-3-yl]methanamine?
[1-[(4-chlorophenyl)methoxy]isoquinolin-3-yl]methanamine has a molecular weight of 298.77 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-chlorophenyl)methoxy]isoquinolin-3-yl]methanamine is sourced from PubChem (CID 65125880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).