2-[(3-fluoro-4-methylphenyl)methylamino]pentanoic acid

C13H18FNO2 — CID 65055420

IUPAC2-[(3-fluoro-4-methylphenyl)methylamino]pentanoic acid
SMILESCCCC(NCc1ccc(C)c(F)c1)C(=O)O
InChIInChI=1S/C13H18FNO2/c1-3-4-12(13(16)17)15-8-10-6-5-9(2)11(14)7-10/h5-7,12,15H,3-4,8H2,1-2H3,(H,16,17)
InChIKeyQEVXKPOPDFGSPD-UHFFFAOYSA-N
MW239.29 g/mol
LogP2.48
Rot. Bonds6

About 2-[(3-fluoro-4-methylphenyl)methylamino]pentanoic acid

2-[(3-fluoro-4-methylphenyl)methylamino]pentanoic acid (PubChem CID 65055420) has the molecular formula C13H18FNO2 and a molecular weight of 239.29 g/mol. Its IUPAC name is 2-[(3-fluoro-4-methylphenyl)methylamino]pentanoic acid.

Molecular Properties

Compound Name2-[(3-fluoro-4-methylphenyl)methylamino]pentanoic acid
PubChem CID65055420
Molecular FormulaC13H18FNO2
Molecular Weight239.29 g/mol
Exact Mass239.13
IUPAC Name2-[(3-fluoro-4-methylphenyl)methylamino]pentanoic acid
SMILESCCCC(NCc1ccc(C)c(F)c1)C(=O)O
InChIInChI=1S/C13H18FNO2/c1-3-4-12(13(16)17)15-8-10-6-5-9(2)11(14)7-10/h5-7,12,15H,3-4,8H2,1-2H3,(H,16,17)
InChIKeyQEVXKPOPDFGSPD-UHFFFAOYSA-N
XLogP2.48
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.29
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3,4-dimethylphenyl)methylamino]pentanoic acid
CID 54977543
2-[(4-chlorophenyl)methylamino]pentanoic acid
CID 43631664
2-[(3-fluoro-4-methylphenyl)methylamino]-N-propylpropanamide
CID 60702818
2-[(4-bromo-3-methylphenyl)methylamino]hexanoic acid
CID 120510240
2-[(3-fluoro-4-methylphenyl)methylamino]-N,4-dimethylpentanamide
CID 55245761
2-[(3-ethoxy-4-hydroxyphenyl)methylamino]pentanoic acid
CID 65055711
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methylamino]pentanoic acid
CID 65054789
2-[(3-fluoro-4-methylphenyl)methylamino]-N-propan-2-ylpropanamide
CID 112683661
methyl 2-[(3-fluoro-4-methylphenyl)methylamino]propanoate
CID 63646729
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)pentanoic acid
CID 65054986
(3R)-3-[(3-fluoro-4-methylphenyl)methylamino]butan-1-ol
CID 103854790
2-[(3-chloro-4-fluorophenyl)methylamino]butanoic acid
CID 64669963

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluoro-4-methylphenyl)methylamino]pentanoic acid?
The IUPAC name of 2-[(3-fluoro-4-methylphenyl)methylamino]pentanoic acid (CID 65055420) is 2-[(3-fluoro-4-methylphenyl)methylamino]pentanoic acid.
What is the SMILES notation for 2-[(3-fluoro-4-methylphenyl)methylamino]pentanoic acid?
The canonical SMILES for 2-[(3-fluoro-4-methylphenyl)methylamino]pentanoic acid is CCCC(NCc1ccc(C)c(F)c1)C(=O)O.
What is the InChIKey of 2-[(3-fluoro-4-methylphenyl)methylamino]pentanoic acid?
The InChIKey is QEVXKPOPDFGSPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO2/c1-3-4-12(13(16)17)15-8-10-6-5-9(2)11(14)7-10/h5-7,12,15H,3-4,8H2,1-2H3,(H,16,17).
What are the key properties of 2-[(3-fluoro-4-methylphenyl)methylamino]pentanoic acid?
2-[(3-fluoro-4-methylphenyl)methylamino]pentanoic acid has a molecular weight of 239.29 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluoro-4-methylphenyl)methylamino]pentanoic acid is sourced from PubChem (CID 65055420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).