N-[4-(chloromethyl)phenyl]-6-methoxyisoquinolin-1-amine

C17H15ClN2O — CID 106542706

IUPACN-[4-(chloromethyl)phenyl]-6-methoxyisoquinolin-1-amine
SMILESCOc1ccc2c(Nc3ccc(CCl)cc3)nccc2c1
InChIInChI=1S/C17H15ClN2O/c1-21-15-6-7-16-13(10-15)8-9-19-17(16)20-14-4-2-12(11-18)3-5-14/h2-10H,11H2,1H3,(H,19,20)
InChIKeyQYNRJCWXJRYKEQ-UHFFFAOYSA-N
MW298.77 g/mol
LogP4.73
Rot. Bonds4

About N-[4-(chloromethyl)phenyl]-6-methoxyisoquinolin-1-amine

N-[4-(chloromethyl)phenyl]-6-methoxyisoquinolin-1-amine (PubChem CID 106542706) has the molecular formula C17H15ClN2O and a molecular weight of 298.77 g/mol. Its IUPAC name is N-[4-(chloromethyl)phenyl]-6-methoxyisoquinolin-1-amine.

Molecular Properties

Compound NameN-[4-(chloromethyl)phenyl]-6-methoxyisoquinolin-1-amine
PubChem CID106542706
Molecular FormulaC17H15ClN2O
Molecular Weight298.77 g/mol
Exact Mass298.09
IUPAC NameN-[4-(chloromethyl)phenyl]-6-methoxyisoquinolin-1-amine
SMILESCOc1ccc2c(Nc3ccc(CCl)cc3)nccc2c1
InChIInChI=1S/C17H15ClN2O/c1-21-15-6-7-16-13(10-15)8-9-19-17(16)20-14-4-2-12(11-18)3-5-14/h2-10H,11H2,1H3,(H,19,20)
InChIKeyQYNRJCWXJRYKEQ-UHFFFAOYSA-N
XLogP4.73
TPSA34.15 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 ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-(2-chloropropyl)-6-methoxyisoquinolin-1-amine
CID 106542661
N-(4-chloro-3-methylbutan-2-yl)-6-methoxyisoquinolin-1-amine
CID 106543101
N-(4-chlorobutan-2-yl)-6-methoxyisoquinolin-1-amine
CID 106543022
4-[[(6-methoxyisoquinolin-1-yl)amino]methyl]phenol
CID 106539932
N-[2-(2-chloroethoxy)ethyl]-6-methoxyisoquinolin-1-amine
CID 106542673
N-(1-chloro-4-methylpentan-2-yl)-6-methoxyisoquinolin-1-amine
CID 106542718
N-(6-chloro-3-pyridinyl)-6-(2-methoxyethoxy)isoquinolin-1-amine
CID 170435914
N-butan-2-yl-6-methoxyisoquinolin-1-amine
CID 106537166
N-cyclopentyl-6-methoxyisoquinolin-1-amine
CID 106537185
N-(2-ethylbutyl)-6-methoxyisoquinolin-1-amine
CID 106539875
6-methoxy-N-(4-methylpentan-2-yl)isoquinolin-1-amine
CID 106537504
6-methoxy-N-(2-methylcyclopropyl)isoquinolin-1-amine
CID 106538375

Frequently Asked Questions

What is the IUPAC name of N-[4-(chloromethyl)phenyl]-6-methoxyisoquinolin-1-amine?
The IUPAC name of N-[4-(chloromethyl)phenyl]-6-methoxyisoquinolin-1-amine (CID 106542706) is N-[4-(chloromethyl)phenyl]-6-methoxyisoquinolin-1-amine.
What is the SMILES notation for N-[4-(chloromethyl)phenyl]-6-methoxyisoquinolin-1-amine?
The canonical SMILES for N-[4-(chloromethyl)phenyl]-6-methoxyisoquinolin-1-amine is COc1ccc2c(Nc3ccc(CCl)cc3)nccc2c1.
What is the InChIKey of N-[4-(chloromethyl)phenyl]-6-methoxyisoquinolin-1-amine?
The InChIKey is QYNRJCWXJRYKEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O/c1-21-15-6-7-16-13(10-15)8-9-19-17(16)20-14-4-2-12(11-18)3-5-14/h2-10H,11H2,1H3,(H,19,20).
What are the key properties of N-[4-(chloromethyl)phenyl]-6-methoxyisoquinolin-1-amine?
N-[4-(chloromethyl)phenyl]-6-methoxyisoquinolin-1-amine has a molecular weight of 298.77 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(chloromethyl)phenyl]-6-methoxyisoquinolin-1-amine is sourced from PubChem (CID 106542706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).