N-[3-(chloromethyl)phenyl]-5-methoxyisoquinolin-1-amine

C17H15ClN2O — CID 106542683

IUPACN-[3-(chloromethyl)phenyl]-5-methoxyisoquinolin-1-amine
SMILESCOc1cccc2c(Nc3cccc(CCl)c3)nccc12
InChIInChI=1S/C17H15ClN2O/c1-21-16-7-3-6-15-14(16)8-9-19-17(15)20-13-5-2-4-12(10-13)11-18/h2-10H,11H2,1H3,(H,19,20)
InChIKeyDEDCDTIIUXLMPS-UHFFFAOYSA-N
MW298.77 g/mol
LogP4.73
Rot. Bonds4

About N-[3-(chloromethyl)phenyl]-5-methoxyisoquinolin-1-amine

N-[3-(chloromethyl)phenyl]-5-methoxyisoquinolin-1-amine (PubChem CID 106542683) has the molecular formula C17H15ClN2O and a molecular weight of 298.77 g/mol. Its IUPAC name is N-[3-(chloromethyl)phenyl]-5-methoxyisoquinolin-1-amine.

Molecular Properties

Compound NameN-[3-(chloromethyl)phenyl]-5-methoxyisoquinolin-1-amine
PubChem CID106542683
Molecular FormulaC17H15ClN2O
Molecular Weight298.77 g/mol
Exact Mass298.09
IUPAC NameN-[3-(chloromethyl)phenyl]-5-methoxyisoquinolin-1-amine
SMILESCOc1cccc2c(Nc3cccc(CCl)c3)nccc12
InChIInChI=1S/C17H15ClN2O/c1-21-16-7-3-6-15-14(16)8-9-19-17(15)20-13-5-2-4-12(10-13)11-18/h2-10H,11H2,1H3,(H,19,20)
InChIKeyDEDCDTIIUXLMPS-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-[3-(chloromethyl)phenyl]furo[3,2-c]pyridin-4-amine
CID 106535656
N-(3-chloropropyl)-5-methoxyisoquinolin-1-amine
CID 106542642
N-[3-(chloromethyl)phenyl]quinazolin-4-amine
CID 65027326
N-[3-(chloromethyl)phenyl]-6-methoxy-5-methylpyrimidin-4-amine
CID 66324701
5-methoxy-N-pentylisoquinolin-1-amine
CID 106537272
N-[[3-(chloromethyl)phenyl]methyl]-3-methoxypyridin-2-amine
CID 113371329
N-(1-chloro-2-methylbutan-2-yl)-5-methoxyisoquinolin-1-amine
CID 106542749
N-(5-chloropentan-2-yl)-5-methoxyisoquinolin-1-amine
CID 106542822
N-(1-chloro-3-methoxypropan-2-yl)-5-methoxyisoquinolin-1-amine
CID 114154936
5-methoxy-N-pentan-3-ylisoquinolin-1-amine
CID 106537189
6-N-(5-methoxyisoquinolin-1-yl)pyridine-2,6-diamine
CID 122451767
N-(2,2-dimethoxyethyl)-5-methoxyisoquinolin-1-amine
CID 107389937

Frequently Asked Questions

What is the IUPAC name of N-[3-(chloromethyl)phenyl]-5-methoxyisoquinolin-1-amine?
The IUPAC name of N-[3-(chloromethyl)phenyl]-5-methoxyisoquinolin-1-amine (CID 106542683) is N-[3-(chloromethyl)phenyl]-5-methoxyisoquinolin-1-amine.
What is the SMILES notation for N-[3-(chloromethyl)phenyl]-5-methoxyisoquinolin-1-amine?
The canonical SMILES for N-[3-(chloromethyl)phenyl]-5-methoxyisoquinolin-1-amine is COc1cccc2c(Nc3cccc(CCl)c3)nccc12.
What is the InChIKey of N-[3-(chloromethyl)phenyl]-5-methoxyisoquinolin-1-amine?
The InChIKey is DEDCDTIIUXLMPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O/c1-21-16-7-3-6-15-14(16)8-9-19-17(15)20-13-5-2-4-12(10-13)11-18/h2-10H,11H2,1H3,(H,19,20).
What are the key properties of N-[3-(chloromethyl)phenyl]-5-methoxyisoquinolin-1-amine?
N-[3-(chloromethyl)phenyl]-5-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-[3-(chloromethyl)phenyl]-5-methoxyisoquinolin-1-amine is sourced from PubChem (CID 106542683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).