2-(1,3-benzodioxol-5-yl)-3-(3-fluorophenyl)propan-1-amine

C16H16FNO2 — CID 82140472

IUPAC2-(1,3-benzodioxol-5-yl)-3-(3-fluorophenyl)propan-1-amine
SMILESNCC(Cc1cccc(F)c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H16FNO2/c17-14-3-1-2-11(7-14)6-13(9-18)12-4-5-15-16(8-12)20-10-19-15/h1-5,7-8,13H,6,9-10,18H2
InChIKeyJUSQKAVCHNMPQY-UHFFFAOYSA-N
MW273.31 g/mol
LogP2.84
Rot. Bonds4

About 2-(1,3-benzodioxol-5-yl)-3-(3-fluorophenyl)propan-1-amine

2-(1,3-benzodioxol-5-yl)-3-(3-fluorophenyl)propan-1-amine (PubChem CID 82140472) has the molecular formula C16H16FNO2 and a molecular weight of 273.31 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-3-(3-fluorophenyl)propan-1-amine.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-3-(3-fluorophenyl)propan-1-amine
PubChem CID82140472
Molecular FormulaC16H16FNO2
Molecular Weight273.31 g/mol
Exact Mass273.12
IUPAC Name2-(1,3-benzodioxol-5-yl)-3-(3-fluorophenyl)propan-1-amine
SMILESNCC(Cc1cccc(F)c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H16FNO2/c17-14-3-1-2-11(7-14)6-13(9-18)12-4-5-15-16(8-12)20-10-19-15/h1-5,7-8,13H,6,9-10,18H2
InChIKeyJUSQKAVCHNMPQY-UHFFFAOYSA-N
XLogP2.84
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(1,3-benzodioxol-5-yl)-3-(3-fluorophenyl)propan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1,3-benzodioxol-5-yl)-3-[3-(trifluoromethyl)phenyl]propan-1-amine
CID 83973945
3-(3-fluorophenyl)-2-(4-fluorophenyl)propan-1-amine
CID 15014589
1-(1,3-benzodioxol-5-yl)-2-(3-fluorophenyl)-N-methylethanamine
CID 61064519
2-(3,4-difluorophenyl)-3-(3-fluorophenyl)propan-1-amine
CID 83973740
2-(1,3-benzodioxol-5-yl)-3-[3-(2-methylpropoxy)phenyl]propan-1-amine
CID 83973950
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-fluorophenyl)ethanol
CID 61088048
2-(3-fluoro-4-methoxyphenyl)-3-(3-fluorophenyl)propan-1-amine
CID 83973647
N-[1-(3-fluorophenyl)propan-2-yl]-1,3-benzodioxol-5-amine
CID 115916645
4-[3-amino-2-(1,3-benzodioxol-5-yl)propyl]-2-ethoxyphenol
CID 83973932
3-(1,3-benzodioxol-5-yl)-2-(3-fluorophenyl)propanenitrile
CID 82140697
(1S)-1-(1,3-benzodioxol-5-yl)ethane-1,2-diamine
CID 55278725
3-(4-tert-butylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-amine
CID 82140141

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-3-(3-fluorophenyl)propan-1-amine?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-3-(3-fluorophenyl)propan-1-amine (CID 82140472) is 2-(1,3-benzodioxol-5-yl)-3-(3-fluorophenyl)propan-1-amine.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-3-(3-fluorophenyl)propan-1-amine?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-3-(3-fluorophenyl)propan-1-amine is NCC(Cc1cccc(F)c1)c1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-3-(3-fluorophenyl)propan-1-amine?
The InChIKey is JUSQKAVCHNMPQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO2/c17-14-3-1-2-11(7-14)6-13(9-18)12-4-5-15-16(8-12)20-10-19-15/h1-5,7-8,13H,6,9-10,18H2.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-3-(3-fluorophenyl)propan-1-amine?
2-(1,3-benzodioxol-5-yl)-3-(3-fluorophenyl)propan-1-amine has a molecular weight of 273.31 g/mol, XLogP of 2.84, 4 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)-3-(3-fluorophenyl)propan-1-amine is sourced from PubChem (CID 82140472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).