6-N-(3-ethylphenyl)isoquinoline-5,6-diamine

C17H17N3 — CID 106947586

IUPAC6-N-(3-ethylphenyl)isoquinoline-5,6-diamine
SMILESCCc1cccc(Nc2ccc3cnccc3c2N)c1
InChIInChI=1S/C17H17N3/c1-2-12-4-3-5-14(10-12)20-16-7-6-13-11-19-9-8-15(13)17(16)18/h3-11,20H,2,18H2,1H3
InChIKeyAFIMQXDKPJADKJ-UHFFFAOYSA-N
MW263.34 g/mol
LogP4.12
Rot. Bonds3

About 6-N-(3-ethylphenyl)isoquinoline-5,6-diamine

6-N-(3-ethylphenyl)isoquinoline-5,6-diamine (PubChem CID 106947586) has the molecular formula C17H17N3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 6-N-(3-ethylphenyl)isoquinoline-5,6-diamine.

Molecular Properties

Compound Name6-N-(3-ethylphenyl)isoquinoline-5,6-diamine
PubChem CID106947586
Molecular FormulaC17H17N3
Molecular Weight263.34 g/mol
Exact Mass263.14
IUPAC Name6-N-(3-ethylphenyl)isoquinoline-5,6-diamine
SMILESCCc1cccc(Nc2ccc3cnccc3c2N)c1
InChIInChI=1S/C17H17N3/c1-2-12-4-3-5-14(10-12)20-16-7-6-13-11-19-9-8-15(13)17(16)18/h3-11,20H,2,18H2,1H3
InChIKeyAFIMQXDKPJADKJ-UHFFFAOYSA-N
XLogP4.12
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-N-(3-methoxyphenyl)isoquinoline-5,6-diamine
CID 106947587
6-N-(3-bromophenyl)isoquinoline-5,6-diamine
CID 106947573
6-N-[(4-ethylphenyl)methyl]isoquinoline-5,6-diamine
CID 106948521
6-N-(3,5-dichlorophenyl)isoquinoline-5,6-diamine
CID 106947554
6-N-(4-bromo-2-ethylphenyl)isoquinoline-5,6-diamine
CID 106948290
6-N-(4-chloro-3-fluorophenyl)isoquinoline-5,6-diamine
CID 106947792
6-N-(2,6-difluorophenyl)isoquinoline-5,6-diamine
CID 106947600
1-N-(3-ethylphenyl)-2-methylbenzene-1,4-diamine
CID 43165595
6-N-(2-propan-2-ylphenyl)isoquinoline-5,6-diamine
CID 106947549
6-N-(4-fluoro-2-methylphenyl)isoquinoline-5,6-diamine
CID 106947584
5-N-(3-ethylphenyl)-1,3-benzothiazole-4,5-diamine
CID 43451362
2-N-(3-methoxyphenyl)naphthalene-1,2-diamine
CID 86689993

Frequently Asked Questions

What is the IUPAC name of 6-N-(3-ethylphenyl)isoquinoline-5,6-diamine?
The IUPAC name of 6-N-(3-ethylphenyl)isoquinoline-5,6-diamine (CID 106947586) is 6-N-(3-ethylphenyl)isoquinoline-5,6-diamine.
What is the SMILES notation for 6-N-(3-ethylphenyl)isoquinoline-5,6-diamine?
The canonical SMILES for 6-N-(3-ethylphenyl)isoquinoline-5,6-diamine is CCc1cccc(Nc2ccc3cnccc3c2N)c1.
What is the InChIKey of 6-N-(3-ethylphenyl)isoquinoline-5,6-diamine?
The InChIKey is AFIMQXDKPJADKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3/c1-2-12-4-3-5-14(10-12)20-16-7-6-13-11-19-9-8-15(13)17(16)18/h3-11,20H,2,18H2,1H3.
What are the key properties of 6-N-(3-ethylphenyl)isoquinoline-5,6-diamine?
6-N-(3-ethylphenyl)isoquinoline-5,6-diamine has a molecular weight of 263.34 g/mol, XLogP of 4.12, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(3-ethylphenyl)isoquinoline-5,6-diamine is sourced from PubChem (CID 106947586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).