2-(1,3-benzodioxol-5-yl)-N-[(4-fluorophenyl)methyl]ethanamine

C16H16FNO2 — CID 2247700

IUPAC2-(1,3-benzodioxol-5-yl)-N-[(4-fluorophenyl)methyl]ethanamine
SMILESFc1ccc(CNCCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C16H16FNO2/c17-14-4-1-13(2-5-14)10-18-8-7-12-3-6-15-16(9-12)20-11-19-15/h1-6,9,18H,7-8,10-11H2
InChIKeySGBUUAUWRKRCBM-UHFFFAOYSA-N
MW273.31 g/mol
LogP2.89
Rot. Bonds5

About 2-(1,3-benzodioxol-5-yl)-N-[(4-fluorophenyl)methyl]ethanamine

2-(1,3-benzodioxol-5-yl)-N-[(4-fluorophenyl)methyl]ethanamine (PubChem CID 2247700) has the molecular formula C16H16FNO2 and a molecular weight of 273.31 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-N-[(4-fluorophenyl)methyl]ethanamine.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-N-[(4-fluorophenyl)methyl]ethanamine
PubChem CID2247700
Molecular FormulaC16H16FNO2
Molecular Weight273.31 g/mol
Exact Mass273.12
IUPAC Name2-(1,3-benzodioxol-5-yl)-N-[(4-fluorophenyl)methyl]ethanamine
SMILESFc1ccc(CNCCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C16H16FNO2/c17-14-4-1-13(2-5-14)10-18-8-7-12-3-6-15-16(9-12)20-11-19-15/h1-6,9,18H,7-8,10-11H2
InChIKeySGBUUAUWRKRCBM-UHFFFAOYSA-N
XLogP2.89
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[(4-fluorophenyl)methyl]ethanamine?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[(4-fluorophenyl)methyl]ethanamine (CID 2247700) is 2-(1,3-benzodioxol-5-yl)-N-[(4-fluorophenyl)methyl]ethanamine.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-N-[(4-fluorophenyl)methyl]ethanamine?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-N-[(4-fluorophenyl)methyl]ethanamine is Fc1ccc(CNCCc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-N-[(4-fluorophenyl)methyl]ethanamine?
The InChIKey is SGBUUAUWRKRCBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO2/c17-14-4-1-13(2-5-14)10-18-8-7-12-3-6-15-16(9-12)20-11-19-15/h1-6,9,18H,7-8,10-11H2.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-N-[(4-fluorophenyl)methyl]ethanamine?
2-(1,3-benzodioxol-5-yl)-N-[(4-fluorophenyl)methyl]ethanamine has a molecular weight of 273.31 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-N-[(4-fluorophenyl)methyl]ethanamine is sourced from PubChem (CID 2247700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).