N-(4-chloro-3-methylbutan-2-yl)-6-methoxyisoquinolin-1-amine

C15H19ClN2O — CID 106543101

IUPACN-(4-chloro-3-methylbutan-2-yl)-6-methoxyisoquinolin-1-amine
SMILESCOc1ccc2c(NC(C)C(C)CCl)nccc2c1
InChIInChI=1S/C15H19ClN2O/c1-10(9-16)11(2)18-15-14-5-4-13(19-3)8-12(14)6-7-17-15/h4-8,10-11H,9H2,1-3H3,(H,17,18)
InChIKeyUJHWKTCTGKOFDB-UHFFFAOYSA-N
MW278.78 g/mol
LogP3.92
Rot. Bonds5

About N-(4-chloro-3-methylbutan-2-yl)-6-methoxyisoquinolin-1-amine

N-(4-chloro-3-methylbutan-2-yl)-6-methoxyisoquinolin-1-amine (PubChem CID 106543101) has the molecular formula C15H19ClN2O and a molecular weight of 278.78 g/mol. Its IUPAC name is N-(4-chloro-3-methylbutan-2-yl)-6-methoxyisoquinolin-1-amine.

Molecular Properties

Compound NameN-(4-chloro-3-methylbutan-2-yl)-6-methoxyisoquinolin-1-amine
PubChem CID106543101
Molecular FormulaC15H19ClN2O
Molecular Weight278.78 g/mol
Exact Mass278.12
IUPAC NameN-(4-chloro-3-methylbutan-2-yl)-6-methoxyisoquinolin-1-amine
SMILESCOc1ccc2c(NC(C)C(C)CCl)nccc2c1
InChIInChI=1S/C15H19ClN2O/c1-10(9-16)11(2)18-15-14-5-4-13(19-3)8-12(14)6-7-17-15/h4-8,10-11H,9H2,1-3H3,(H,17,18)
InChIKeyUJHWKTCTGKOFDB-UHFFFAOYSA-N
XLogP3.92
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.78
LogP ≤ 53.92
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-butan-2-yl-6-methoxyisoquinolin-1-amine
CID 106537166
N-(1-chloro-4-methylpentan-2-yl)-6-methoxyisoquinolin-1-amine
CID 106542718
N-(4-chlorobutan-2-yl)-6-methoxyisoquinolin-1-amine
CID 106543022
6-methoxy-N-(4-methylpentan-2-yl)isoquinolin-1-amine
CID 106537504
7-methoxy-N-(3-methylbutan-2-yl)isoquinolin-1-amine
CID 106537442
6-methoxy-N-(2-methylpentan-3-yl)isoquinolin-1-amine
CID 106538043
2-N-(6-methoxyisoquinolin-1-yl)-1-N,1-N-dimethylpropane-1,2-diamine
CID 106539278
N-(2-chloropropyl)-6-methoxyisoquinolin-1-amine
CID 106542661
N-(4-bromopentan-2-yl)-6-methoxyisoquinolin-1-amine
CID 106543031
N-(5-chloropentan-2-yl)-7-methoxyisoquinolin-1-amine
CID 106542820
N-[4-(chloromethyl)phenyl]-6-methoxyisoquinolin-1-amine
CID 106542706
1-N-(6-methoxyisoquinolin-1-yl)-3-methylbutane-1,2-diamine
CID 106540710

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-methylbutan-2-yl)-6-methoxyisoquinolin-1-amine?
The IUPAC name of N-(4-chloro-3-methylbutan-2-yl)-6-methoxyisoquinolin-1-amine (CID 106543101) is N-(4-chloro-3-methylbutan-2-yl)-6-methoxyisoquinolin-1-amine.
What is the SMILES notation for N-(4-chloro-3-methylbutan-2-yl)-6-methoxyisoquinolin-1-amine?
The canonical SMILES for N-(4-chloro-3-methylbutan-2-yl)-6-methoxyisoquinolin-1-amine is COc1ccc2c(NC(C)C(C)CCl)nccc2c1.
What is the InChIKey of N-(4-chloro-3-methylbutan-2-yl)-6-methoxyisoquinolin-1-amine?
The InChIKey is UJHWKTCTGKOFDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O/c1-10(9-16)11(2)18-15-14-5-4-13(19-3)8-12(14)6-7-17-15/h4-8,10-11H,9H2,1-3H3,(H,17,18).
What are the key properties of N-(4-chloro-3-methylbutan-2-yl)-6-methoxyisoquinolin-1-amine?
N-(4-chloro-3-methylbutan-2-yl)-6-methoxyisoquinolin-1-amine has a molecular weight of 278.78 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-methylbutan-2-yl)-6-methoxyisoquinolin-1-amine is sourced from PubChem (CID 106543101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).