4-[[2-carboxypropyl(methyl)amino]methyl]benzoic acid

C13H17NO4 — CID 82328751

IUPAC4-[[2-carboxypropyl(methyl)amino]methyl]benzoic acid
SMILESCC(CN(C)Cc1ccc(C(=O)O)cc1)C(=O)O
InChIInChI=1S/C13H17NO4/c1-9(12(15)16)7-14(2)8-10-3-5-11(6-4-10)13(17)18/h3-6,9H,7-8H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyKJVZCIRQZDWLPW-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.54
Rot. Bonds6

About 4-[[2-carboxypropyl(methyl)amino]methyl]benzoic acid

4-[[2-carboxypropyl(methyl)amino]methyl]benzoic acid (PubChem CID 82328751) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 4-[[2-carboxypropyl(methyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-carboxypropyl(methyl)amino]methyl]benzoic acid
PubChem CID82328751
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name4-[[2-carboxypropyl(methyl)amino]methyl]benzoic acid
SMILESCC(CN(C)Cc1ccc(C(=O)O)cc1)C(=O)O
InChIInChI=1S/C13H17NO4/c1-9(12(15)16)7-14(2)8-10-3-5-11(6-4-10)13(17)18/h3-6,9H,7-8H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyKJVZCIRQZDWLPW-UHFFFAOYSA-N
XLogP1.54
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-3-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]propanoic acid
CID 55031151
(2S)-3-[benzyl(methyl)amino]-2-methyl-1-phenylpropan-1-one
CID 94514227
4-[[methyl(propyl)amino]methyl]benzoic acid
CID 39241525
3-[(3,5-dibromophenyl)methyl-methylamino]-2-methylpropanoic acid
CID 122046994
4-[[methyl-[2-(2-methylpropoxy)ethyl]amino]methyl]benzoic acid
CID 106454629
bicyclo[2.2.0]hexa-1,3,5-triene;4-[[ethyl(methyl)amino]methyl]benzoic acid;hydrochloride
CID 70353921
4-[[3-fluoropropyl(methyl)amino]methyl]benzoic acid
CID 81113392
4-[[methyl(3-methylbut-2-enyl)amino]methyl]benzoic acid
CID 54886019
4-[[4,4-dimethylpentyl(methyl)amino]methyl]benzoic acid
CID 114209635
3-[(2,4-difluorophenyl)methyl-methylamino]-2-methylpropanoic acid
CID 62197976
3-[[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl-methylamino]-2-methylpropanoic acid
CID 122047160
3-[[4-methoxy-3-(trifluoromethylsulfanyl)phenyl]methyl-methylamino]-2-methylpropanoic acid
CID 122120254

Frequently Asked Questions

What is the IUPAC name of 4-[[2-carboxypropyl(methyl)amino]methyl]benzoic acid?
The IUPAC name of 4-[[2-carboxypropyl(methyl)amino]methyl]benzoic acid (CID 82328751) is 4-[[2-carboxypropyl(methyl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-carboxypropyl(methyl)amino]methyl]benzoic acid?
The canonical SMILES for 4-[[2-carboxypropyl(methyl)amino]methyl]benzoic acid is CC(CN(C)Cc1ccc(C(=O)O)cc1)C(=O)O.
What is the InChIKey of 4-[[2-carboxypropyl(methyl)amino]methyl]benzoic acid?
The InChIKey is KJVZCIRQZDWLPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-9(12(15)16)7-14(2)8-10-3-5-11(6-4-10)13(17)18/h3-6,9H,7-8H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 4-[[2-carboxypropyl(methyl)amino]methyl]benzoic acid?
4-[[2-carboxypropyl(methyl)amino]methyl]benzoic acid has a molecular weight of 251.28 g/mol, XLogP of 1.54, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-carboxypropyl(methyl)amino]methyl]benzoic acid is sourced from PubChem (CID 82328751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).