N-(2-chloropropyl)-6-methoxyisoquinolin-1-amine

C13H15ClN2O — CID 106542661

IUPACN-(2-chloropropyl)-6-methoxyisoquinolin-1-amine
SMILESCOc1ccc2c(NCC(C)Cl)nccc2c1
InChIInChI=1S/C13H15ClN2O/c1-9(14)8-16-13-12-4-3-11(17-2)7-10(12)5-6-15-13/h3-7,9H,8H2,1-2H3,(H,15,16)
InChIKeyOXFZPTAYHXSFBK-UHFFFAOYSA-N
MW250.73 g/mol
LogP3.28
Rot. Bonds4

About N-(2-chloropropyl)-6-methoxyisoquinolin-1-amine

N-(2-chloropropyl)-6-methoxyisoquinolin-1-amine (PubChem CID 106542661) has the molecular formula C13H15ClN2O and a molecular weight of 250.73 g/mol. Its IUPAC name is N-(2-chloropropyl)-6-methoxyisoquinolin-1-amine.

Molecular Properties

Compound NameN-(2-chloropropyl)-6-methoxyisoquinolin-1-amine
PubChem CID106542661
Molecular FormulaC13H15ClN2O
Molecular Weight250.73 g/mol
Exact Mass250.09
IUPAC NameN-(2-chloropropyl)-6-methoxyisoquinolin-1-amine
SMILESCOc1ccc2c(NCC(C)Cl)nccc2c1
InChIInChI=1S/C13H15ClN2O/c1-9(14)8-16-13-12-4-3-11(17-2)7-10(12)5-6-15-13/h3-7,9H,8H2,1-2H3,(H,15,16)
InChIKeyOXFZPTAYHXSFBK-UHFFFAOYSA-N
XLogP3.28
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.73
LogP ≤ 53.28
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

1-N-(6-methoxyisoquinolin-1-yl)-3-methylbutane-1,2-diamine
CID 106540710
N-(2-ethylbutyl)-6-methoxyisoquinolin-1-amine
CID 106539875
1-N-(6-methoxyisoquinolin-1-yl)-4,4-dimethylpentane-1,2-diamine
CID 107159174
3-[[(6-methoxyisoquinolin-1-yl)amino]methyl]pentan-1-ol
CID 106539125
N-(3-chloro-2-methylpropyl)-7-methoxyisoquinolin-1-amine
CID 106542770
N-butan-2-yl-6-methoxyisoquinolin-1-amine
CID 106537166
N-(2,3-dimethylbutyl)-7-methoxyisoquinolin-1-amine
CID 106538802
N-(4-chloro-3-methylbutan-2-yl)-6-methoxyisoquinolin-1-amine
CID 106543101
N-(4-chlorobutan-2-yl)-6-methoxyisoquinolin-1-amine
CID 106543022
1-[(6-methoxyisoquinolin-1-yl)amino]-2,4-dimethylpentan-2-ol
CID 106539008
6-methoxy-N-(4-methylpentan-2-yl)isoquinolin-1-amine
CID 106537504
N-(2-chloro-4,4-dimethylpentyl)-7-methoxyisoquinolin-1-amine
CID 107156112

Frequently Asked Questions

What is the IUPAC name of N-(2-chloropropyl)-6-methoxyisoquinolin-1-amine?
The IUPAC name of N-(2-chloropropyl)-6-methoxyisoquinolin-1-amine (CID 106542661) is N-(2-chloropropyl)-6-methoxyisoquinolin-1-amine.
What is the SMILES notation for N-(2-chloropropyl)-6-methoxyisoquinolin-1-amine?
The canonical SMILES for N-(2-chloropropyl)-6-methoxyisoquinolin-1-amine is COc1ccc2c(NCC(C)Cl)nccc2c1.
What is the InChIKey of N-(2-chloropropyl)-6-methoxyisoquinolin-1-amine?
The InChIKey is OXFZPTAYHXSFBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O/c1-9(14)8-16-13-12-4-3-11(17-2)7-10(12)5-6-15-13/h3-7,9H,8H2,1-2H3,(H,15,16).
What are the key properties of N-(2-chloropropyl)-6-methoxyisoquinolin-1-amine?
N-(2-chloropropyl)-6-methoxyisoquinolin-1-amine has a molecular weight of 250.73 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloropropyl)-6-methoxyisoquinolin-1-amine is sourced from PubChem (CID 106542661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).