8-N-(3-chloro-4-methoxyphenyl)isoquinoline-5,8-diamine

C16H14ClN3O — CID 103136960

IUPAC8-N-(3-chloro-4-methoxyphenyl)isoquinoline-5,8-diamine
SMILESCOc1ccc(Nc2ccc(N)c3ccncc23)cc1Cl
InChIInChI=1S/C16H14ClN3O/c1-21-16-5-2-10(8-13(16)17)20-15-4-3-14(18)11-6-7-19-9-12(11)15/h2-9,20H,18H2,1H3
InChIKeyOSYWQIKOTUHBPJ-UHFFFAOYSA-N
MW299.76 g/mol
LogP4.22
Rot. Bonds3

About 8-N-(3-chloro-4-methoxyphenyl)isoquinoline-5,8-diamine

8-N-(3-chloro-4-methoxyphenyl)isoquinoline-5,8-diamine (PubChem CID 103136960) has the molecular formula C16H14ClN3O and a molecular weight of 299.76 g/mol. Its IUPAC name is 8-N-(3-chloro-4-methoxyphenyl)isoquinoline-5,8-diamine.

Molecular Properties

Compound Name8-N-(3-chloro-4-methoxyphenyl)isoquinoline-5,8-diamine
PubChem CID103136960
Molecular FormulaC16H14ClN3O
Molecular Weight299.76 g/mol
Exact Mass299.08
IUPAC Name8-N-(3-chloro-4-methoxyphenyl)isoquinoline-5,8-diamine
SMILESCOc1ccc(Nc2ccc(N)c3ccncc23)cc1Cl
InChIInChI=1S/C16H14ClN3O/c1-21-16-5-2-10(8-13(16)17)20-15-4-3-14(18)11-6-7-19-9-12(11)15/h2-9,20H,18H2,1H3
InChIKeyOSYWQIKOTUHBPJ-UHFFFAOYSA-N
XLogP4.22
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

8-N-(3-bromo-4-chlorophenyl)isoquinoline-5,8-diamine
CID 103138705
2-N-(3-chloro-4-methoxyphenyl)-4,5-dimethoxybenzene-1,2-diamine
CID 83004208
4-N-(3-chloro-4-methoxyphenyl)-2-methoxybenzene-1,4-diamine
CID 55233537
8-N-(4-ethylphenyl)isoquinoline-5,8-diamine
CID 103137089
8-(2,4,5-trichlorophenoxy)isoquinolin-5-amine
CID 103139705
1-N-(3-chloro-4-methoxyphenyl)-2-fluoro-5-methoxybenzene-1,4-diamine
CID 107258678
1-N-(3-chloro-4-methoxyphenyl)-4-methylsulfonylbenzene-1,2-diamine
CID 43448023
3-N-(3-chloro-4-methoxyphenyl)-4-methylbenzene-1,3-diamine
CID 55091841
3-bromo-2-N-(3-chloro-4-methoxyphenyl)pyridine-2,5-diamine
CID 79531691
1-N-(3-chloro-4-methoxyphenyl)-4-fluoro-5-methylbenzene-1,2-diamine
CID 103589840
5-N-(4-ethylphenyl)isoquinoline-5,8-diamine
CID 43448787
4-N-(3-chloro-4-methoxyphenyl)quinoline-3,4-diamine
CID 103962773

Frequently Asked Questions

What is the IUPAC name of 8-N-(3-chloro-4-methoxyphenyl)isoquinoline-5,8-diamine?
The IUPAC name of 8-N-(3-chloro-4-methoxyphenyl)isoquinoline-5,8-diamine (CID 103136960) is 8-N-(3-chloro-4-methoxyphenyl)isoquinoline-5,8-diamine.
What is the SMILES notation for 8-N-(3-chloro-4-methoxyphenyl)isoquinoline-5,8-diamine?
The canonical SMILES for 8-N-(3-chloro-4-methoxyphenyl)isoquinoline-5,8-diamine is COc1ccc(Nc2ccc(N)c3ccncc23)cc1Cl.
What is the InChIKey of 8-N-(3-chloro-4-methoxyphenyl)isoquinoline-5,8-diamine?
The InChIKey is OSYWQIKOTUHBPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O/c1-21-16-5-2-10(8-13(16)17)20-15-4-3-14(18)11-6-7-19-9-12(11)15/h2-9,20H,18H2,1H3.
What are the key properties of 8-N-(3-chloro-4-methoxyphenyl)isoquinoline-5,8-diamine?
8-N-(3-chloro-4-methoxyphenyl)isoquinoline-5,8-diamine has a molecular weight of 299.76 g/mol, XLogP of 4.22, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N-(3-chloro-4-methoxyphenyl)isoquinoline-5,8-diamine is sourced from PubChem (CID 103136960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).