N-(2-chlorobutyl)-6,7-dimethoxyisoquinolin-1-amine

C15H19ClN2O2 — CID 106543113

IUPACN-(2-chlorobutyl)-6,7-dimethoxyisoquinolin-1-amine
SMILESCCC(Cl)CNc1nccc2cc(OC)c(OC)cc12
InChIInChI=1S/C15H19ClN2O2/c1-4-11(16)9-18-15-12-8-14(20-3)13(19-2)7-10(12)5-6-17-15/h5-8,11H,4,9H2,1-3H3,(H,17,18)
InChIKeyAGJAOBAUKCNKDF-UHFFFAOYSA-N
MW294.78 g/mol
LogP3.68
Rot. Bonds6

About N-(2-chlorobutyl)-6,7-dimethoxyisoquinolin-1-amine

N-(2-chlorobutyl)-6,7-dimethoxyisoquinolin-1-amine (PubChem CID 106543113) has the molecular formula C15H19ClN2O2 and a molecular weight of 294.78 g/mol. Its IUPAC name is N-(2-chlorobutyl)-6,7-dimethoxyisoquinolin-1-amine.

Molecular Properties

Compound NameN-(2-chlorobutyl)-6,7-dimethoxyisoquinolin-1-amine
PubChem CID106543113
Molecular FormulaC15H19ClN2O2
Molecular Weight294.78 g/mol
Exact Mass294.11
IUPAC NameN-(2-chlorobutyl)-6,7-dimethoxyisoquinolin-1-amine
SMILESCCC(Cl)CNc1nccc2cc(OC)c(OC)cc12
InChIInChI=1S/C15H19ClN2O2/c1-4-11(16)9-18-15-12-8-14(20-3)13(19-2)7-10(12)5-6-17-15/h5-8,11H,4,9H2,1-3H3,(H,17,18)
InChIKeyAGJAOBAUKCNKDF-UHFFFAOYSA-N
XLogP3.68
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.78
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(6,7-dimethoxyisoquinolin-1-yl)amino]butan-2-ol
CID 106539720
1-N-(6,7-dimethoxyisoquinolin-1-yl)propane-1,2-diamine
CID 106540624
1-N-(6,7-dimethoxyisoquinolin-1-yl)pentane-1,2-diamine
CID 106543554
N-(6,7-dimethoxyisoquinolin-1-yl)-2-methylbutane-1,4-diamine
CID 106543452
N-(2,2-dimethylpropyl)-6,7-dimethoxyisoquinolin-1-amine
CID 106537879
(6,7-dimethoxyisoquinolin-1-yl)hydrazine
CID 103840464
N-(2-chloro-4,4-dimethylpentyl)-7-methoxyisoquinolin-1-amine
CID 107156112
3-[(6,7-dimethoxyisoquinolin-1-yl)amino]-3-methylbutan-2-ol
CID 106539852
N-(2-chloropropyl)-6-methoxyisoquinolin-1-amine
CID 106542661
N'-(6,7-dimethoxyisoquinolin-1-yl)-2,2-difluoropropane-1,3-diamine
CID 106541100
N-(2-ethylbutyl)-6-methoxyisoquinolin-1-amine
CID 106539875
2-[(6,7-dimethoxyisoquinolin-1-yl)amino]ethylurea
CID 106539333

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorobutyl)-6,7-dimethoxyisoquinolin-1-amine?
The IUPAC name of N-(2-chlorobutyl)-6,7-dimethoxyisoquinolin-1-amine (CID 106543113) is N-(2-chlorobutyl)-6,7-dimethoxyisoquinolin-1-amine.
What is the SMILES notation for N-(2-chlorobutyl)-6,7-dimethoxyisoquinolin-1-amine?
The canonical SMILES for N-(2-chlorobutyl)-6,7-dimethoxyisoquinolin-1-amine is CCC(Cl)CNc1nccc2cc(OC)c(OC)cc12.
What is the InChIKey of N-(2-chlorobutyl)-6,7-dimethoxyisoquinolin-1-amine?
The InChIKey is AGJAOBAUKCNKDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O2/c1-4-11(16)9-18-15-12-8-14(20-3)13(19-2)7-10(12)5-6-17-15/h5-8,11H,4,9H2,1-3H3,(H,17,18).
What are the key properties of N-(2-chlorobutyl)-6,7-dimethoxyisoquinolin-1-amine?
N-(2-chlorobutyl)-6,7-dimethoxyisoquinolin-1-amine has a molecular weight of 294.78 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorobutyl)-6,7-dimethoxyisoquinolin-1-amine is sourced from PubChem (CID 106543113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).