8-N-(3-fluoro-2-methylphenyl)isoquinoline-5,8-diamine

C16H14FN3 — CID 103137873

IUPAC8-N-(3-fluoro-2-methylphenyl)isoquinoline-5,8-diamine
SMILESCc1c(F)cccc1Nc1ccc(N)c2ccncc12
InChIInChI=1S/C16H14FN3/c1-10-13(17)3-2-4-15(10)20-16-6-5-14(18)11-7-8-19-9-12(11)16/h2-9,20H,18H2,1H3
InChIKeyJVNSWTJVRXKNSB-UHFFFAOYSA-N
MW267.31 g/mol
LogP4.01
Rot. Bonds2

About 8-N-(3-fluoro-2-methylphenyl)isoquinoline-5,8-diamine

8-N-(3-fluoro-2-methylphenyl)isoquinoline-5,8-diamine (PubChem CID 103137873) has the molecular formula C16H14FN3 and a molecular weight of 267.31 g/mol. Its IUPAC name is 8-N-(3-fluoro-2-methylphenyl)isoquinoline-5,8-diamine.

Molecular Properties

Compound Name8-N-(3-fluoro-2-methylphenyl)isoquinoline-5,8-diamine
PubChem CID103137873
Molecular FormulaC16H14FN3
Molecular Weight267.31 g/mol
Exact Mass267.12
IUPAC Name8-N-(3-fluoro-2-methylphenyl)isoquinoline-5,8-diamine
SMILESCc1c(F)cccc1Nc1ccc(N)c2ccncc12
InChIInChI=1S/C16H14FN3/c1-10-13(17)3-2-4-15(10)20-16-6-5-14(18)11-7-8-19-9-12(11)16/h2-9,20H,18H2,1H3
InChIKeyJVNSWTJVRXKNSB-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

5-N-(2,6-difluorophenyl)isoquinoline-5,8-diamine
CID 43448805
8-N-(2-bromo-4-fluorophenyl)isoquinoline-5,8-diamine
CID 103137126
4-[(5-aminoisoquinolin-8-yl)amino]-3-fluorobenzonitrile
CID 103138842
5-N-(2,5-difluorophenyl)isoquinoline-5,8-diamine
CID 43448757
8-N-(4-ethylphenyl)isoquinoline-5,8-diamine
CID 103137089
5-N-(4-bromo-2-fluorophenyl)isoquinoline-5,8-diamine
CID 43448758
8-N-(2-aminoethyl)isoquinoline-5,8-diamine
CID 103138118
3-N-(2-fluorophenyl)-2-methylbenzene-1,3-diamine
CID 63077293
isoquinoline-5,8-diamine;hydrochloride
CID 75525603
4-N-(3-bromo-2-methylphenyl)pyridine-3,4-diamine
CID 107633766
5-N-(4-iodophenyl)isoquinoline-5,8-diamine
CID 43448766
5-N-(4-ethylphenyl)isoquinoline-5,8-diamine
CID 43448787

Frequently Asked Questions

What is the IUPAC name of 8-N-(3-fluoro-2-methylphenyl)isoquinoline-5,8-diamine?
The IUPAC name of 8-N-(3-fluoro-2-methylphenyl)isoquinoline-5,8-diamine (CID 103137873) is 8-N-(3-fluoro-2-methylphenyl)isoquinoline-5,8-diamine.
What is the SMILES notation for 8-N-(3-fluoro-2-methylphenyl)isoquinoline-5,8-diamine?
The canonical SMILES for 8-N-(3-fluoro-2-methylphenyl)isoquinoline-5,8-diamine is Cc1c(F)cccc1Nc1ccc(N)c2ccncc12.
What is the InChIKey of 8-N-(3-fluoro-2-methylphenyl)isoquinoline-5,8-diamine?
The InChIKey is JVNSWTJVRXKNSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3/c1-10-13(17)3-2-4-15(10)20-16-6-5-14(18)11-7-8-19-9-12(11)16/h2-9,20H,18H2,1H3.
What are the key properties of 8-N-(3-fluoro-2-methylphenyl)isoquinoline-5,8-diamine?
8-N-(3-fluoro-2-methylphenyl)isoquinoline-5,8-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 8-N-(3-fluoro-2-methylphenyl)isoquinoline-5,8-diamine is sourced from PubChem (CID 103137873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).