4-[(2-fluoro-3-methoxyphenyl)methyl-methylamino]butanoic acid

C13H18FNO3 — CID 113453649

IUPAC4-[(2-fluoro-3-methoxyphenyl)methyl-methylamino]butanoic acid
SMILESCOc1cccc(CN(C)CCCC(=O)O)c1F
InChIInChI=1S/C13H18FNO3/c1-15(8-4-7-12(16)17)9-10-5-3-6-11(18-2)13(10)14/h3,5-6H,4,7-9H2,1-2H3,(H,16,17)
InChIKeyQNEZTJAAFKXTKR-UHFFFAOYSA-N
MW255.29 g/mol
LogP2.13
Rot. Bonds7

About 4-[(2-fluoro-3-methoxyphenyl)methyl-methylamino]butanoic acid

4-[(2-fluoro-3-methoxyphenyl)methyl-methylamino]butanoic acid (PubChem CID 113453649) has the molecular formula C13H18FNO3 and a molecular weight of 255.29 g/mol. Its IUPAC name is 4-[(2-fluoro-3-methoxyphenyl)methyl-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[(2-fluoro-3-methoxyphenyl)methyl-methylamino]butanoic acid
PubChem CID113453649
Molecular FormulaC13H18FNO3
Molecular Weight255.29 g/mol
Exact Mass255.13
IUPAC Name4-[(2-fluoro-3-methoxyphenyl)methyl-methylamino]butanoic acid
SMILESCOc1cccc(CN(C)CCCC(=O)O)c1F
InChIInChI=1S/C13H18FNO3/c1-15(8-4-7-12(16)17)9-10-5-3-6-11(18-2)13(10)14/h3,5-6H,4,7-9H2,1-2H3,(H,16,17)
InChIKeyQNEZTJAAFKXTKR-UHFFFAOYSA-N
XLogP2.13
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[(2-fluoro-3-methoxyphenyl)methyl-methylamino]butanoic acid 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

4-[(2-fluoro-3-methoxyphenyl)methyl-propan-2-ylamino]butanoic acid
CID 104792716
4-[(3-cyano-2-fluorophenyl)methyl-methylamino]butanoic acid
CID 107118788
3-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]propanoic acid
CID 60988210
5,5-dimethylhexanoic acid;(2-fluoro-3-methoxyphenyl)methanamine
CID 167496393
2-[2-[[(4-methoxy-4-oxobutyl)-methylamino]methyl]phenyl]acetic acid
CID 115463313
3-[(2-methoxyphenyl)methyl-methylamino]propanamide
CID 27095531
4-[(4-fluoro-2-methylphenyl)methyl-methylamino]butanoic acid
CID 65067973
4-[(3,4-dimethoxyphenyl)methyl-methylamino]butanoic acid
CID 39366066
4-[(2-fluorophenyl)methyl-methylamino]-1-phenylbutan-1-one
CID 60692532
5-(2-methoxyphenyl)pentanoic acid
CID 25050817
3-[[2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl]-methylamino]propanoic acid
CID 119911597
4-[[3-(2-methoxyphenyl)-2,2-dimethylpropanoyl]-methylamino]butanoic acid
CID 119173438

Frequently Asked Questions

What is the IUPAC name of 4-[(2-fluoro-3-methoxyphenyl)methyl-methylamino]butanoic acid?
The IUPAC name of 4-[(2-fluoro-3-methoxyphenyl)methyl-methylamino]butanoic acid (CID 113453649) is 4-[(2-fluoro-3-methoxyphenyl)methyl-methylamino]butanoic acid.
What is the SMILES notation for 4-[(2-fluoro-3-methoxyphenyl)methyl-methylamino]butanoic acid?
The canonical SMILES for 4-[(2-fluoro-3-methoxyphenyl)methyl-methylamino]butanoic acid is COc1cccc(CN(C)CCCC(=O)O)c1F.
What is the InChIKey of 4-[(2-fluoro-3-methoxyphenyl)methyl-methylamino]butanoic acid?
The InChIKey is QNEZTJAAFKXTKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO3/c1-15(8-4-7-12(16)17)9-10-5-3-6-11(18-2)13(10)14/h3,5-6H,4,7-9H2,1-2H3,(H,16,17).
What are the key properties of 4-[(2-fluoro-3-methoxyphenyl)methyl-methylamino]butanoic acid?
4-[(2-fluoro-3-methoxyphenyl)methyl-methylamino]butanoic acid has a molecular weight of 255.29 g/mol, XLogP of 2.13, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-fluoro-3-methoxyphenyl)methyl-methylamino]butanoic acid is sourced from PubChem (CID 113453649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).