4-[(2-fluoro-5-methylphenyl)methyl-methylamino]butanoic acid

C13H18FNO2 — CID 106835028

IUPAC4-[(2-fluoro-5-methylphenyl)methyl-methylamino]butanoic acid
SMILESCc1ccc(F)c(CN(C)CCCC(=O)O)c1
InChIInChI=1S/C13H18FNO2/c1-10-5-6-12(14)11(8-10)9-15(2)7-3-4-13(16)17/h5-6,8H,3-4,7,9H2,1-2H3,(H,16,17)
InChIKeyUYOMJLRGZUDIGP-UHFFFAOYSA-N
MW239.29 g/mol
LogP2.43
Rot. Bonds6

About 4-[(2-fluoro-5-methylphenyl)methyl-methylamino]butanoic acid

4-[(2-fluoro-5-methylphenyl)methyl-methylamino]butanoic acid (PubChem CID 106835028) has the molecular formula C13H18FNO2 and a molecular weight of 239.29 g/mol. Its IUPAC name is 4-[(2-fluoro-5-methylphenyl)methyl-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[(2-fluoro-5-methylphenyl)methyl-methylamino]butanoic acid
PubChem CID106835028
Molecular FormulaC13H18FNO2
Molecular Weight239.29 g/mol
Exact Mass239.13
IUPAC Name4-[(2-fluoro-5-methylphenyl)methyl-methylamino]butanoic acid
SMILESCc1ccc(F)c(CN(C)CCCC(=O)O)c1
InChIInChI=1S/C13H18FNO2/c1-10-5-6-12(14)11(8-10)9-15(2)7-3-4-13(16)17/h5-6,8H,3-4,7,9H2,1-2H3,(H,16,17)
InChIKeyUYOMJLRGZUDIGP-UHFFFAOYSA-N
XLogP2.43
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.29
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(2-fluoro-5-methylphenyl)methyl-methylamino]propanoic acid
CID 106835027
4-(2-fluoro-5-methylphenyl)butanoic acid
CID 83698985
5-[(2,4-dimethylphenyl)methyl-methylamino]pentanoic acid
CID 115219079
4-[(4-fluoro-2-methylphenyl)methyl-methylamino]butanoic acid
CID 65067973
3-(2-fluoro-5-methylphenyl)propanoic acid
CID 46737563
3-[(2-fluoro-5-methylphenyl)methyl-propan-2-ylamino]propanoic acid
CID 114055340
4-[(5-chloro-2-hydroxyphenyl)methyl-methylamino]butanoic acid
CID 65068329
4-[(2-chloro-5-fluoro-4-methylphenyl)methyl-methylamino]butanoic acid
CID 117045167
4-[methyl-[(2,4,5-trimethylphenyl)methyl]amino]butanoic acid
CID 114078387
5-[(2,5-difluorophenyl)methyl-methylamino]pentan-2-one
CID 115236590
4-[(4-cyano-2-fluorophenyl)methyl-methylamino]butanoic acid
CID 55006024
4-[(2-fluoro-5-methylphenyl)carbamoyl-methylamino]butanoic acid
CID 43329846

Frequently Asked Questions

What is the IUPAC name of 4-[(2-fluoro-5-methylphenyl)methyl-methylamino]butanoic acid?
The IUPAC name of 4-[(2-fluoro-5-methylphenyl)methyl-methylamino]butanoic acid (CID 106835028) is 4-[(2-fluoro-5-methylphenyl)methyl-methylamino]butanoic acid.
What is the SMILES notation for 4-[(2-fluoro-5-methylphenyl)methyl-methylamino]butanoic acid?
The canonical SMILES for 4-[(2-fluoro-5-methylphenyl)methyl-methylamino]butanoic acid is Cc1ccc(F)c(CN(C)CCCC(=O)O)c1.
What is the InChIKey of 4-[(2-fluoro-5-methylphenyl)methyl-methylamino]butanoic acid?
The InChIKey is UYOMJLRGZUDIGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO2/c1-10-5-6-12(14)11(8-10)9-15(2)7-3-4-13(16)17/h5-6,8H,3-4,7,9H2,1-2H3,(H,16,17).
What are the key properties of 4-[(2-fluoro-5-methylphenyl)methyl-methylamino]butanoic acid?
4-[(2-fluoro-5-methylphenyl)methyl-methylamino]butanoic acid has a molecular weight of 239.29 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-fluoro-5-methylphenyl)methyl-methylamino]butanoic acid is sourced from PubChem (CID 106835028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).