5-N-[(3-fluorophenyl)methyl]isoquinoline-5,8-diamine

C16H14FN3 — CID 43448730

IUPAC5-N-[(3-fluorophenyl)methyl]isoquinoline-5,8-diamine
SMILESNc1ccc(NCc2cccc(F)c2)c2ccncc12
InChIInChI=1S/C16H14FN3/c17-12-3-1-2-11(8-12)9-20-16-5-4-15(18)14-10-19-7-6-13(14)16/h1-8,10,20H,9,18H2
InChIKeyCOCCRKGGAGXVKM-UHFFFAOYSA-N
MW267.31 g/mol
LogP3.57
Rot. Bonds3

About 5-N-[(3-fluorophenyl)methyl]isoquinoline-5,8-diamine

5-N-[(3-fluorophenyl)methyl]isoquinoline-5,8-diamine (PubChem CID 43448730) has the molecular formula C16H14FN3 and a molecular weight of 267.31 g/mol. Its IUPAC name is 5-N-[(3-fluorophenyl)methyl]isoquinoline-5,8-diamine.

Molecular Properties

Compound Name5-N-[(3-fluorophenyl)methyl]isoquinoline-5,8-diamine
PubChem CID43448730
Molecular FormulaC16H14FN3
Molecular Weight267.31 g/mol
Exact Mass267.12
IUPAC Name5-N-[(3-fluorophenyl)methyl]isoquinoline-5,8-diamine
SMILESNc1ccc(NCc2cccc(F)c2)c2ccncc12
InChIInChI=1S/C16H14FN3/c17-12-3-1-2-11(8-12)9-20-16-5-4-15(18)14-10-19-7-6-13(14)16/h1-8,10,20H,9,18H2
InChIKeyCOCCRKGGAGXVKM-UHFFFAOYSA-N
XLogP3.57
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 53.57
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

8-N-[(3-fluorophenyl)methyl]quinoline-5,8-diamine
CID 43450144
N-[(3-fluorophenyl)methyl]-4-methylpyridin-3-amine
CID 63329306
2-N-[(3-fluorophenyl)methyl]benzene-1,2-diamine
CID 28970511
5-N-(2,5-difluorophenyl)isoquinoline-5,8-diamine
CID 43448757
5-N-[(4,5-dimethylthiophen-2-yl)methyl]isoquinoline-5,8-diamine
CID 65246228
5-N-(2,6-difluorophenyl)isoquinoline-5,8-diamine
CID 43448805
8-N-(3-phenylpropyl)isoquinoline-5,8-diamine
CID 103137417
8-N-(2-aminoethyl)isoquinoline-5,8-diamine
CID 103138118
5-N-butylisoquinoline-5,8-diamine
CID 43448702
3-[(8-aminoisoquinolin-5-yl)amino]propan-1-ol
CID 43448813
8-N-(2-bromo-4-fluorophenyl)isoquinoline-5,8-diamine
CID 103137126
5-N-(3-methylbutyl)isoquinoline-5,8-diamine
CID 43448707

Frequently Asked Questions

What is the IUPAC name of 5-N-[(3-fluorophenyl)methyl]isoquinoline-5,8-diamine?
The IUPAC name of 5-N-[(3-fluorophenyl)methyl]isoquinoline-5,8-diamine (CID 43448730) is 5-N-[(3-fluorophenyl)methyl]isoquinoline-5,8-diamine.
What is the SMILES notation for 5-N-[(3-fluorophenyl)methyl]isoquinoline-5,8-diamine?
The canonical SMILES for 5-N-[(3-fluorophenyl)methyl]isoquinoline-5,8-diamine is Nc1ccc(NCc2cccc(F)c2)c2ccncc12.
What is the InChIKey of 5-N-[(3-fluorophenyl)methyl]isoquinoline-5,8-diamine?
The InChIKey is COCCRKGGAGXVKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3/c17-12-3-1-2-11(8-12)9-20-16-5-4-15(18)14-10-19-7-6-13(14)16/h1-8,10,20H,9,18H2.
What are the key properties of 5-N-[(3-fluorophenyl)methyl]isoquinoline-5,8-diamine?
5-N-[(3-fluorophenyl)methyl]isoquinoline-5,8-diamine has a molecular weight of 267.31 g/mol, XLogP of 3.57, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[(3-fluorophenyl)methyl]isoquinoline-5,8-diamine is sourced from PubChem (CID 43448730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).