1-N-(4-fluorophenyl)-8-methylisoquinoline-1,5-diamine

C16H14FN3 — CID 82570630

IUPAC1-N-(4-fluorophenyl)-8-methylisoquinoline-1,5-diamine
SMILESCc1ccc(N)c2ccnc(Nc3ccc(F)cc3)c12
InChIInChI=1S/C16H14FN3/c1-10-2-7-14(18)13-8-9-19-16(15(10)13)20-12-5-3-11(17)4-6-12/h2-9H,18H2,1H3,(H,19,20)
InChIKeyBHGONYBMUWFAAX-UHFFFAOYSA-N
MW267.31 g/mol
LogP4.01
Rot. Bonds2

About 1-N-(4-fluorophenyl)-8-methylisoquinoline-1,5-diamine

1-N-(4-fluorophenyl)-8-methylisoquinoline-1,5-diamine (PubChem CID 82570630) has the molecular formula C16H14FN3 and a molecular weight of 267.31 g/mol. Its IUPAC name is 1-N-(4-fluorophenyl)-8-methylisoquinoline-1,5-diamine.

Molecular Properties

Compound Name1-N-(4-fluorophenyl)-8-methylisoquinoline-1,5-diamine
PubChem CID82570630
Molecular FormulaC16H14FN3
Molecular Weight267.31 g/mol
Exact Mass267.12
IUPAC Name1-N-(4-fluorophenyl)-8-methylisoquinoline-1,5-diamine
SMILESCc1ccc(N)c2ccnc(Nc3ccc(F)cc3)c12
InChIInChI=1S/C16H14FN3/c1-10-2-7-14(18)13-8-9-19-16(15(10)13)20-12-5-3-11(17)4-6-12/h2-9H,18H2,1H3,(H,19,20)
InChIKeyBHGONYBMUWFAAX-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-fluoro-1-N-phenylisoquinoline-1,8-diamine
CID 82570015
1-[(5-amino-8-methylisoquinolin-1-yl)amino]propan-2-ol
CID 82570587
2-N-(4-fluorophenyl)-3-methylpyridine-2,5-diamine
CID 62476193
4-N,6-N-bis(4-fluorophenyl)pyrimidine-4,5,6-triamine
CID 19148988
8-fluoro-1-methylisoquinolin-5-amine
CID 115014664
N-(4-fluorophenyl)-7-oxa-3-azabicyclo[4.1.0]hepta-1(6),2,4-trien-2-amine
CID 174545191
2-N-(4-fluorophenyl)-4,5-dimethylbenzene-1,2-diamine
CID 114281220
4-N-(4-fluorophenyl)-2,5-dimethylpyrimidine-4,6-diamine
CID 80761015
1-N-(6-methoxy-3-pyridinyl)-6-methylisoquinoline-1,5-diamine
CID 167052643
5-amino-8-methyl-N-propan-2-ylisoquinoline-1-carboxamide
CID 82571919
N-(4-fluorophenyl)-3,4-dimethylaniline
CID 11020276
3-N-(5-fluoro-2-methylphenyl)pyrazine-2,3-diamine
CID 102985191

Frequently Asked Questions

What is the IUPAC name of 1-N-(4-fluorophenyl)-8-methylisoquinoline-1,5-diamine?
The IUPAC name of 1-N-(4-fluorophenyl)-8-methylisoquinoline-1,5-diamine (CID 82570630) is 1-N-(4-fluorophenyl)-8-methylisoquinoline-1,5-diamine.
What is the SMILES notation for 1-N-(4-fluorophenyl)-8-methylisoquinoline-1,5-diamine?
The canonical SMILES for 1-N-(4-fluorophenyl)-8-methylisoquinoline-1,5-diamine is Cc1ccc(N)c2ccnc(Nc3ccc(F)cc3)c12.
What is the InChIKey of 1-N-(4-fluorophenyl)-8-methylisoquinoline-1,5-diamine?
The InChIKey is BHGONYBMUWFAAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3/c1-10-2-7-14(18)13-8-9-19-16(15(10)13)20-12-5-3-11(17)4-6-12/h2-9H,18H2,1H3,(H,19,20).
What are the key properties of 1-N-(4-fluorophenyl)-8-methylisoquinoline-1,5-diamine?
1-N-(4-fluorophenyl)-8-methylisoquinoline-1,5-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 1-N-(4-fluorophenyl)-8-methylisoquinoline-1,5-diamine is sourced from PubChem (CID 82570630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).