6-N-(4-fluoro-2-methylphenyl)isoquinoline-5,6-diamine

C16H14FN3 — CID 106947584

IUPAC6-N-(4-fluoro-2-methylphenyl)isoquinoline-5,6-diamine
SMILESCc1cc(F)ccc1Nc1ccc2cnccc2c1N
InChIInChI=1S/C16H14FN3/c1-10-8-12(17)3-5-14(10)20-15-4-2-11-9-19-7-6-13(11)16(15)18/h2-9,20H,18H2,1H3
InChIKeyVTWZSIQGPASQGF-UHFFFAOYSA-N
MW267.31 g/mol
LogP4.01
Rot. Bonds2

About 6-N-(4-fluoro-2-methylphenyl)isoquinoline-5,6-diamine

6-N-(4-fluoro-2-methylphenyl)isoquinoline-5,6-diamine (PubChem CID 106947584) has the molecular formula C16H14FN3 and a molecular weight of 267.31 g/mol. Its IUPAC name is 6-N-(4-fluoro-2-methylphenyl)isoquinoline-5,6-diamine.

Molecular Properties

Compound Name6-N-(4-fluoro-2-methylphenyl)isoquinoline-5,6-diamine
PubChem CID106947584
Molecular FormulaC16H14FN3
Molecular Weight267.31 g/mol
Exact Mass267.12
IUPAC Name6-N-(4-fluoro-2-methylphenyl)isoquinoline-5,6-diamine
SMILESCc1cc(F)ccc1Nc1ccc2cnccc2c1N
InChIInChI=1S/C16H14FN3/c1-10-8-12(17)3-5-14(10)20-15-4-2-11-9-19-7-6-13(11)16(15)18/h2-9,20H,18H2,1H3
InChIKeyVTWZSIQGPASQGF-UHFFFAOYSA-N
XLogP4.01
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 54.01
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-(4-bromo-5-fluoro-2-methylphenyl)isoquinoline-5,6-diamine
CID 106948458
6-N-(2,6-difluorophenyl)isoquinoline-5,6-diamine
CID 106947600
1-N-(4-fluoro-2-methylphenyl)-2-methylbenzene-1,4-diamine
CID 43165593
3,5-difluoro-1-N-(4-fluoro-2-methylphenyl)benzene-1,2-diamine
CID 113325134
6-N-(4-chloro-3-fluorophenyl)isoquinoline-5,6-diamine
CID 106947792
6-N-(3-methoxyphenyl)isoquinoline-5,6-diamine
CID 106947587
6-N-(3,5-dichlorophenyl)isoquinoline-5,6-diamine
CID 106947554
6-N-(2-propan-2-ylphenyl)isoquinoline-5,6-diamine
CID 106947549
6-N-(2-bromo-4-chlorophenyl)isoquinoline-5,6-diamine
CID 106948288
6-N-(4-bromo-2-ethylphenyl)isoquinoline-5,6-diamine
CID 106948290
3-(4-fluoro-2-methylanilino)pyridine-4-carboxylic acid
CID 105062559
6-N-(3-bromophenyl)isoquinoline-5,6-diamine
CID 106947573

Frequently Asked Questions

What is the IUPAC name of 6-N-(4-fluoro-2-methylphenyl)isoquinoline-5,6-diamine?
The IUPAC name of 6-N-(4-fluoro-2-methylphenyl)isoquinoline-5,6-diamine (CID 106947584) is 6-N-(4-fluoro-2-methylphenyl)isoquinoline-5,6-diamine.
What is the SMILES notation for 6-N-(4-fluoro-2-methylphenyl)isoquinoline-5,6-diamine?
The canonical SMILES for 6-N-(4-fluoro-2-methylphenyl)isoquinoline-5,6-diamine is Cc1cc(F)ccc1Nc1ccc2cnccc2c1N.
What is the InChIKey of 6-N-(4-fluoro-2-methylphenyl)isoquinoline-5,6-diamine?
The InChIKey is VTWZSIQGPASQGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3/c1-10-8-12(17)3-5-14(10)20-15-4-2-11-9-19-7-6-13(11)16(15)18/h2-9,20H,18H2,1H3.
What are the key properties of 6-N-(4-fluoro-2-methylphenyl)isoquinoline-5,6-diamine?
6-N-(4-fluoro-2-methylphenyl)isoquinoline-5,6-diamine has a molecular weight of 267.31 g/mol, XLogP of 4.01, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(4-fluoro-2-methylphenyl)isoquinoline-5,6-diamine is sourced from PubChem (CID 106947584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).