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

C13H18FNO3 — CID 115220712

IUPAC4-[(3-fluoro-4-methoxyphenyl)methylamino]-2-methylbutanoic acid
SMILESCOc1ccc(CNCCC(C)C(=O)O)cc1F
InChIInChI=1S/C13H18FNO3/c1-9(13(16)17)5-6-15-8-10-3-4-12(18-2)11(14)7-10/h3-4,7,9,15H,5-6,8H2,1-2H3,(H,16,17)
InChIKeyCHGMBIHMPVNTMT-UHFFFAOYSA-N
MW255.29 g/mol
LogP2.03
Rot. Bonds7

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

4-[(3-fluoro-4-methoxyphenyl)methylamino]-2-methylbutanoic acid (PubChem CID 115220712) has the molecular formula C13H18FNO3 and a molecular weight of 255.29 g/mol. Its IUPAC name is 4-[(3-fluoro-4-methoxyphenyl)methylamino]-2-methylbutanoic acid.

Molecular Properties

Compound Name4-[(3-fluoro-4-methoxyphenyl)methylamino]-2-methylbutanoic acid
PubChem CID115220712
Molecular FormulaC13H18FNO3
Molecular Weight255.29 g/mol
Exact Mass255.13
IUPAC Name4-[(3-fluoro-4-methoxyphenyl)methylamino]-2-methylbutanoic acid
SMILESCOc1ccc(CNCCC(C)C(=O)O)cc1F
InChIInChI=1S/C13H18FNO3/c1-9(13(16)17)5-6-15-8-10-3-4-12(18-2)11(14)7-10/h3-4,7,9,15H,5-6,8H2,1-2H3,(H,16,17)
InChIKeyCHGMBIHMPVNTMT-UHFFFAOYSA-N
XLogP2.03
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 ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(3-fluoro-4-methoxyphenyl)methylamino]pentan-3-ol
CID 115703077
2-[[(3-fluoro-4-methoxyphenyl)methylamino]methyl]-3-methylbutanoic acid
CID 115250315
N-[(3-fluoro-4-methoxyphenyl)methyl]-N'-(2-methylpropyl)ethane-1,2-diamine
CID 113405486
4-chloro-N-[(3-fluoro-4-methoxyphenyl)methyl]pentan-1-amine
CID 106121926
6-[(3-fluoro-4-methoxyphenyl)methylamino]-4,4-dimethylhexanoic acid
CID 65287200
2-[(3-fluoro-4-methoxyphenyl)methylamino]-4-methylpentan-1-ol
CID 61246719
3-[[3-(3-fluoro-4-methoxyphenyl)-2-methylpropyl]-methylamino]-2-methylpropanoic acid
CID 122047157
4-[[[3-(3-fluoro-4-methoxyphenyl)-2-methylpropyl]amino]methyl]benzoic acid
CID 122036126
4-[(4-methoxy-3,5-dimethylphenyl)methylamino]-2-methylbutanoic acid
CID 115220775
N-[(3-fluoro-4-methoxyphenyl)methyl]-2-methylsulfinylethanamine
CID 115632650
2-[(3-fluoro-4-methoxyphenyl)methyl]-4-methylpentanoic acid
CID 61130269
6-[(3,4-dimethoxyphenyl)methylamino]-4-methylhexanoic acid
CID 65289864

Frequently Asked Questions

What is the IUPAC name of 4-[(3-fluoro-4-methoxyphenyl)methylamino]-2-methylbutanoic acid?
The IUPAC name of 4-[(3-fluoro-4-methoxyphenyl)methylamino]-2-methylbutanoic acid (CID 115220712) is 4-[(3-fluoro-4-methoxyphenyl)methylamino]-2-methylbutanoic acid.
What is the SMILES notation for 4-[(3-fluoro-4-methoxyphenyl)methylamino]-2-methylbutanoic acid?
The canonical SMILES for 4-[(3-fluoro-4-methoxyphenyl)methylamino]-2-methylbutanoic acid is COc1ccc(CNCCC(C)C(=O)O)cc1F.
What is the InChIKey of 4-[(3-fluoro-4-methoxyphenyl)methylamino]-2-methylbutanoic acid?
The InChIKey is CHGMBIHMPVNTMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO3/c1-9(13(16)17)5-6-15-8-10-3-4-12(18-2)11(14)7-10/h3-4,7,9,15H,5-6,8H2,1-2H3,(H,16,17).
What are the key properties of 4-[(3-fluoro-4-methoxyphenyl)methylamino]-2-methylbutanoic acid?
4-[(3-fluoro-4-methoxyphenyl)methylamino]-2-methylbutanoic acid has a molecular weight of 255.29 g/mol, XLogP of 2.03, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-fluoro-4-methoxyphenyl)methylamino]-2-methylbutanoic acid is sourced from PubChem (CID 115220712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).