N-(4-chlorobutan-2-yl)-6-methoxyisoquinolin-1-amine

C14H17ClN2O — CID 106543022

IUPACN-(4-chlorobutan-2-yl)-6-methoxyisoquinolin-1-amine
SMILESCOc1ccc2c(NC(C)CCCl)nccc2c1
InChIInChI=1S/C14H17ClN2O/c1-10(5-7-15)17-14-13-4-3-12(18-2)9-11(13)6-8-16-14/h3-4,6,8-10H,5,7H2,1-2H3,(H,16,17)
InChIKeyZKGPXFURFVGVPW-UHFFFAOYSA-N
MW264.76 g/mol
LogP3.67
Rot. Bonds5

About N-(4-chlorobutan-2-yl)-6-methoxyisoquinolin-1-amine

N-(4-chlorobutan-2-yl)-6-methoxyisoquinolin-1-amine (PubChem CID 106543022) has the molecular formula C14H17ClN2O and a molecular weight of 264.76 g/mol. Its IUPAC name is N-(4-chlorobutan-2-yl)-6-methoxyisoquinolin-1-amine.

Molecular Properties

Compound NameN-(4-chlorobutan-2-yl)-6-methoxyisoquinolin-1-amine
PubChem CID106543022
Molecular FormulaC14H17ClN2O
Molecular Weight264.76 g/mol
Exact Mass264.10
IUPAC NameN-(4-chlorobutan-2-yl)-6-methoxyisoquinolin-1-amine
SMILESCOc1ccc2c(NC(C)CCCl)nccc2c1
InChIInChI=1S/C14H17ClN2O/c1-10(5-7-15)17-14-13-4-3-12(18-2)9-11(13)6-8-16-14/h3-4,6,8-10H,5,7H2,1-2H3,(H,16,17)
InChIKeyZKGPXFURFVGVPW-UHFFFAOYSA-N
XLogP3.67
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.76
LogP ≤ 53.67
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-(5-chloropentan-2-yl)-7-methoxyisoquinolin-1-amine
CID 106542820
6-methoxy-N-(4-methylpentan-2-yl)isoquinolin-1-amine
CID 106537504
2-N-(6-methoxyisoquinolin-1-yl)-1-N,1-N-dimethylpropane-1,2-diamine
CID 106539278
N-(4-bromopentan-2-yl)-6-methoxyisoquinolin-1-amine
CID 106543031
N-(4-chloro-3-methylbutan-2-yl)-6-methoxyisoquinolin-1-amine
CID 106543101
N-(1-chloro-4-methylpentan-2-yl)-6-methoxyisoquinolin-1-amine
CID 106542718
6-methoxy-N-(2-methylpentan-3-yl)isoquinolin-1-amine
CID 106538043
N-(2-chloropropyl)-6-methoxyisoquinolin-1-amine
CID 106542661
4-N-(7-methoxyisoquinolin-1-yl)pentane-1,4-diamine
CID 106543464
N-[2-(2-chloroethoxy)ethyl]-6-methoxyisoquinolin-1-amine
CID 106542673
7-methoxy-N-(3-methylbutan-2-yl)isoquinolin-1-amine
CID 106537442

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorobutan-2-yl)-6-methoxyisoquinolin-1-amine?
The IUPAC name of N-(4-chlorobutan-2-yl)-6-methoxyisoquinolin-1-amine (CID 106543022) is N-(4-chlorobutan-2-yl)-6-methoxyisoquinolin-1-amine.
What is the SMILES notation for N-(4-chlorobutan-2-yl)-6-methoxyisoquinolin-1-amine?
The canonical SMILES for N-(4-chlorobutan-2-yl)-6-methoxyisoquinolin-1-amine is COc1ccc2c(NC(C)CCCl)nccc2c1.
What is the InChIKey of N-(4-chlorobutan-2-yl)-6-methoxyisoquinolin-1-amine?
The InChIKey is ZKGPXFURFVGVPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O/c1-10(5-7-15)17-14-13-4-3-12(18-2)9-11(13)6-8-16-14/h3-4,6,8-10H,5,7H2,1-2H3,(H,16,17).
What are the key properties of N-(4-chlorobutan-2-yl)-6-methoxyisoquinolin-1-amine?
N-(4-chlorobutan-2-yl)-6-methoxyisoquinolin-1-amine has a molecular weight of 264.76 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorobutan-2-yl)-6-methoxyisoquinolin-1-amine is sourced from PubChem (CID 106543022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).