3-(3-fluoro-4-methoxyphenyl)-3-(propylamino)propanoic acid

C13H18FNO3 — CID 65234362

IUPAC3-(3-fluoro-4-methoxyphenyl)-3-(propylamino)propanoic acid
SMILESCCCNC(CC(=O)O)c1ccc(OC)c(F)c1
InChIInChI=1S/C13H18FNO3/c1-3-6-15-11(8-13(16)17)9-4-5-12(18-2)10(14)7-9/h4-5,7,11,15H,3,6,8H2,1-2H3,(H,16,17)
InChIKeyQLAOLHUUGKTSBE-UHFFFAOYSA-N
MW255.29 g/mol
LogP2.35
Rot. Bonds7

About 3-(3-fluoro-4-methoxyphenyl)-3-(propylamino)propanoic acid

3-(3-fluoro-4-methoxyphenyl)-3-(propylamino)propanoic acid (PubChem CID 65234362) has the molecular formula C13H18FNO3 and a molecular weight of 255.29 g/mol. Its IUPAC name is 3-(3-fluoro-4-methoxyphenyl)-3-(propylamino)propanoic acid.

Molecular Properties

Compound Name3-(3-fluoro-4-methoxyphenyl)-3-(propylamino)propanoic acid
PubChem CID65234362
Molecular FormulaC13H18FNO3
Molecular Weight255.29 g/mol
Exact Mass255.13
IUPAC Name3-(3-fluoro-4-methoxyphenyl)-3-(propylamino)propanoic acid
SMILESCCCNC(CC(=O)O)c1ccc(OC)c(F)c1
InChIInChI=1S/C13H18FNO3/c1-3-6-15-11(8-13(16)17)9-4-5-12(18-2)10(14)7-9/h4-5,7,11,15H,3,6,8H2,1-2H3,(H,16,17)
InChIKeyQLAOLHUUGKTSBE-UHFFFAOYSA-N
XLogP2.35
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(ethylamino)-3-(3-fluoro-4-methoxyphenyl)propanoic acid
CID 65233760
(3R)-3-acetamido-3-(3-fluoro-4-methoxyphenyl)propanoic acid
CID 104941201
1-(3-fluoro-4-methoxyphenyl)-N',N'-dimethyl-N-propylethane-1,2-diamine
CID 79089310
1-(3-fluoro-4-methoxyphenyl)-4,4-dimethyl-N-propylpentan-1-amine
CID 115849720
methyl 3-(3,4-difluorophenyl)-3-(propylamino)propanoate
CID 65235912
methyl 3-(3-fluoro-4-methylphenyl)-3-(propylamino)propanoate
CID 65236016
N-[1-(3-fluoro-4-methoxyphenyl)-2-(2-methylpropylsulfanyl)ethyl]propan-1-amine
CID 65136905
N-[1-(3-fluoro-4-methoxyphenyl)-2-hydroxyethyl]propanamide
CID 163636130
4,4,4-trifluoro-3-(3-fluoro-4-methoxyphenyl)butanoic acid
CID 65101258
1-(3-fluoro-4-methoxyphenyl)-2-methoxy-N-propylpentan-1-amine
CID 116719391
(3S)-3-phenyl-3-(propylamino)propanoic acid
CID 66918405
4-(3-fluoro-4-methoxyphenyl)-N-propylpentan-2-amine
CID 64720986

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-4-methoxyphenyl)-3-(propylamino)propanoic acid?
The IUPAC name of 3-(3-fluoro-4-methoxyphenyl)-3-(propylamino)propanoic acid (CID 65234362) is 3-(3-fluoro-4-methoxyphenyl)-3-(propylamino)propanoic acid.
What is the SMILES notation for 3-(3-fluoro-4-methoxyphenyl)-3-(propylamino)propanoic acid?
The canonical SMILES for 3-(3-fluoro-4-methoxyphenyl)-3-(propylamino)propanoic acid is CCCNC(CC(=O)O)c1ccc(OC)c(F)c1.
What is the InChIKey of 3-(3-fluoro-4-methoxyphenyl)-3-(propylamino)propanoic acid?
The InChIKey is QLAOLHUUGKTSBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO3/c1-3-6-15-11(8-13(16)17)9-4-5-12(18-2)10(14)7-9/h4-5,7,11,15H,3,6,8H2,1-2H3,(H,16,17).
What are the key properties of 3-(3-fluoro-4-methoxyphenyl)-3-(propylamino)propanoic acid?
3-(3-fluoro-4-methoxyphenyl)-3-(propylamino)propanoic acid has a molecular weight of 255.29 g/mol, XLogP of 2.35, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-4-methoxyphenyl)-3-(propylamino)propanoic acid is sourced from PubChem (CID 65234362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).