2-[(4-fluorophenyl)methyl]-1H-isoquinolin-5-amine

C16H15FN2 — CID 69301987

IUPAC2-[(4-fluorophenyl)methyl]-1H-isoquinolin-5-amine
SMILESNc1cccc2c1C=CN(Cc1ccc(F)cc1)C2
InChIInChI=1S/C16H15FN2/c17-14-6-4-12(5-7-14)10-19-9-8-15-13(11-19)2-1-3-16(15)18/h1-9H,10-11,18H2
InChIKeyMXOZXDLPDYJQDM-UHFFFAOYSA-N
MW254.31 g/mol
LogP3.39
Rot. Bonds2

About 2-[(4-fluorophenyl)methyl]-1H-isoquinolin-5-amine

2-[(4-fluorophenyl)methyl]-1H-isoquinolin-5-amine (PubChem CID 69301987) has the molecular formula C16H15FN2 and a molecular weight of 254.31 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]-1H-isoquinolin-5-amine.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl]-1H-isoquinolin-5-amine
PubChem CID69301987
Molecular FormulaC16H15FN2
Molecular Weight254.31 g/mol
Exact Mass254.12
IUPAC Name2-[(4-fluorophenyl)methyl]-1H-isoquinolin-5-amine
SMILESNc1cccc2c1C=CN(Cc1ccc(F)cc1)C2
InChIInChI=1S/C16H15FN2/c17-14-6-4-12(5-7-14)10-19-9-8-15-13(11-19)2-1-3-16(15)18/h1-9H,10-11,18H2
InChIKeyMXOZXDLPDYJQDM-UHFFFAOYSA-N
XLogP3.39
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl]-1H-isoquinolin-5-amine?
The IUPAC name of 2-[(4-fluorophenyl)methyl]-1H-isoquinolin-5-amine (CID 69301987) is 2-[(4-fluorophenyl)methyl]-1H-isoquinolin-5-amine.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl]-1H-isoquinolin-5-amine?
The canonical SMILES for 2-[(4-fluorophenyl)methyl]-1H-isoquinolin-5-amine is Nc1cccc2c1C=CN(Cc1ccc(F)cc1)C2.
What is the InChIKey of 2-[(4-fluorophenyl)methyl]-1H-isoquinolin-5-amine?
The InChIKey is MXOZXDLPDYJQDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2/c17-14-6-4-12(5-7-14)10-19-9-8-15-13(11-19)2-1-3-16(15)18/h1-9H,10-11,18H2.
What are the key properties of 2-[(4-fluorophenyl)methyl]-1H-isoquinolin-5-amine?
2-[(4-fluorophenyl)methyl]-1H-isoquinolin-5-amine has a molecular weight of 254.31 g/mol, XLogP of 3.39, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl]-1H-isoquinolin-5-amine is sourced from PubChem (CID 69301987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).