6-N-(2-propan-2-ylphenyl)isoquinoline-5,6-diamine

C18H19N3 — CID 106947549

IUPAC6-N-(2-propan-2-ylphenyl)isoquinoline-5,6-diamine
SMILESCC(C)c1ccccc1Nc1ccc2cnccc2c1N
InChIInChI=1S/C18H19N3/c1-12(2)14-5-3-4-6-16(14)21-17-8-7-13-11-20-10-9-15(13)18(17)19/h3-12,21H,19H2,1-2H3
InChIKeyMERGMWKBVHZVMS-UHFFFAOYSA-N
MW277.37 g/mol
LogP4.68
Rot. Bonds3

About 6-N-(2-propan-2-ylphenyl)isoquinoline-5,6-diamine

6-N-(2-propan-2-ylphenyl)isoquinoline-5,6-diamine (PubChem CID 106947549) has the molecular formula C18H19N3 and a molecular weight of 277.37 g/mol. Its IUPAC name is 6-N-(2-propan-2-ylphenyl)isoquinoline-5,6-diamine.

Molecular Properties

Compound Name6-N-(2-propan-2-ylphenyl)isoquinoline-5,6-diamine
PubChem CID106947549
Molecular FormulaC18H19N3
Molecular Weight277.37 g/mol
Exact Mass277.16
IUPAC Name6-N-(2-propan-2-ylphenyl)isoquinoline-5,6-diamine
SMILESCC(C)c1ccccc1Nc1ccc2cnccc2c1N
InChIInChI=1S/C18H19N3/c1-12(2)14-5-3-4-6-16(14)21-17-8-7-13-11-20-10-9-15(13)18(17)19/h3-12,21H,19H2,1-2H3
InChIKeyMERGMWKBVHZVMS-UHFFFAOYSA-N
XLogP4.68
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 54.68
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-(2,6-difluorophenyl)isoquinoline-5,6-diamine
CID 106947600
6-N-(4-fluoro-2-methylphenyl)isoquinoline-5,6-diamine
CID 106947584
3-(2-propan-2-ylanilino)pyridine-4-carbothioamide
CID 114288058
3-(2-propan-2-ylanilino)pyridine-4-carboxamide
CID 146235862
6-N-(3-methoxyphenyl)isoquinoline-5,6-diamine
CID 106947587
6-N-(3,5-dichlorophenyl)isoquinoline-5,6-diamine
CID 106947554
6-N-(3-bromophenyl)isoquinoline-5,6-diamine
CID 106947573
6-N-(2-bromo-4-chlorophenyl)isoquinoline-5,6-diamine
CID 106948288
6-N-(3-ethylphenyl)isoquinoline-5,6-diamine
CID 106947586
6-N-(4-bromo-2-ethylphenyl)isoquinoline-5,6-diamine
CID 106948290
8-N-(2-propan-2-ylphenyl)quinoline-5,8-diamine
CID 43450167
6-N-(4-bromo-5-fluoro-2-methylphenyl)isoquinoline-5,6-diamine
CID 106948458

Frequently Asked Questions

What is the IUPAC name of 6-N-(2-propan-2-ylphenyl)isoquinoline-5,6-diamine?
The IUPAC name of 6-N-(2-propan-2-ylphenyl)isoquinoline-5,6-diamine (CID 106947549) is 6-N-(2-propan-2-ylphenyl)isoquinoline-5,6-diamine.
What is the SMILES notation for 6-N-(2-propan-2-ylphenyl)isoquinoline-5,6-diamine?
The canonical SMILES for 6-N-(2-propan-2-ylphenyl)isoquinoline-5,6-diamine is CC(C)c1ccccc1Nc1ccc2cnccc2c1N.
What is the InChIKey of 6-N-(2-propan-2-ylphenyl)isoquinoline-5,6-diamine?
The InChIKey is MERGMWKBVHZVMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3/c1-12(2)14-5-3-4-6-16(14)21-17-8-7-13-11-20-10-9-15(13)18(17)19/h3-12,21H,19H2,1-2H3.
What are the key properties of 6-N-(2-propan-2-ylphenyl)isoquinoline-5,6-diamine?
6-N-(2-propan-2-ylphenyl)isoquinoline-5,6-diamine has a molecular weight of 277.37 g/mol, XLogP of 4.68, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(2-propan-2-ylphenyl)isoquinoline-5,6-diamine is sourced from PubChem (CID 106947549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).