4-[(2-hydroxy-3-methoxypropyl)-methylamino]-2-methylbenzoic acid

C13H19NO4 — CID 113400011

IUPAC4-[(2-hydroxy-3-methoxypropyl)-methylamino]-2-methylbenzoic acid
SMILESCOCC(O)CN(C)c1ccc(C(=O)O)c(C)c1
InChIInChI=1S/C13H19NO4/c1-9-6-10(4-5-12(9)13(16)17)14(2)7-11(15)8-18-3/h4-6,11,15H,7-8H2,1-3H3,(H,16,17)
InChIKeyPXCANWBQRQNOFN-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.14
Rot. Bonds6

About 4-[(2-hydroxy-3-methoxypropyl)-methylamino]-2-methylbenzoic acid

4-[(2-hydroxy-3-methoxypropyl)-methylamino]-2-methylbenzoic acid (PubChem CID 113400011) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 4-[(2-hydroxy-3-methoxypropyl)-methylamino]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[(2-hydroxy-3-methoxypropyl)-methylamino]-2-methylbenzoic acid
PubChem CID113400011
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name4-[(2-hydroxy-3-methoxypropyl)-methylamino]-2-methylbenzoic acid
SMILESCOCC(O)CN(C)c1ccc(C(=O)O)c(C)c1
InChIInChI=1S/C13H19NO4/c1-9-6-10(4-5-12(9)13(16)17)14(2)7-11(15)8-18-3/h4-6,11,15H,7-8H2,1-3H3,(H,16,17)
InChIKeyPXCANWBQRQNOFN-UHFFFAOYSA-N
XLogP1.14
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-methoxyethyl(methyl)amino]-2-methylbenzoic acid
CID 62135793
4-[(2-hydroxy-3-methoxypropyl)-methylamino]-2-methylbenzenecarboximidamide
CID 81279443
2-methyl-4-[methyl(2-propan-2-yloxyethyl)amino]benzoic acid
CID 81056950
2-chloro-4-[(2-hydroxy-3-methoxypropyl)-methylamino]benzenecarbothioamide
CID 62948804
4-[2,2-dimethylpropyl(methyl)amino]-2-methylbenzoic acid
CID 55038670
1-methoxy-3-(4-methoxy-N-methylanilino)propan-2-ol
CID 3725441
1-(4-amino-3-methoxy-N-methylanilino)-3-methoxypropan-2-ol
CID 63676060
2-methyl-4-(N-methylanilino)benzoic acid
CID 62136290
methyl 3-(4-carbamothioyl-N,3-dimethylanilino)-2-methylpropanoate
CID 81277047
2-methyl-4-[methyl(2-methylsulfonylethyl)amino]benzoic acid
CID 79850557
1-(4-ethylsulfonyl-N-methylanilino)-3-methoxypropan-2-ol
CID 54999146
4-hydroxy-5-(N,3,4-trimethylanilino)pentanoic acid
CID 115122612

Frequently Asked Questions

What is the IUPAC name of 4-[(2-hydroxy-3-methoxypropyl)-methylamino]-2-methylbenzoic acid?
The IUPAC name of 4-[(2-hydroxy-3-methoxypropyl)-methylamino]-2-methylbenzoic acid (CID 113400011) is 4-[(2-hydroxy-3-methoxypropyl)-methylamino]-2-methylbenzoic acid.
What is the SMILES notation for 4-[(2-hydroxy-3-methoxypropyl)-methylamino]-2-methylbenzoic acid?
The canonical SMILES for 4-[(2-hydroxy-3-methoxypropyl)-methylamino]-2-methylbenzoic acid is COCC(O)CN(C)c1ccc(C(=O)O)c(C)c1.
What is the InChIKey of 4-[(2-hydroxy-3-methoxypropyl)-methylamino]-2-methylbenzoic acid?
The InChIKey is PXCANWBQRQNOFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-9-6-10(4-5-12(9)13(16)17)14(2)7-11(15)8-18-3/h4-6,11,15H,7-8H2,1-3H3,(H,16,17).
What are the key properties of 4-[(2-hydroxy-3-methoxypropyl)-methylamino]-2-methylbenzoic acid?
4-[(2-hydroxy-3-methoxypropyl)-methylamino]-2-methylbenzoic acid has a molecular weight of 253.30 g/mol, XLogP of 1.14, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-hydroxy-3-methoxypropyl)-methylamino]-2-methylbenzoic acid is sourced from PubChem (CID 113400011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).