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

C13H19NO3 — CID 79379105

IUPAC4-[(2-hydroxy-2-methylpropyl)-methylamino]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1N(C)CC(C)(C)O
InChIInChI=1S/C13H19NO3/c1-9-7-10(12(15)16)5-6-11(9)14(4)8-13(2,3)17/h5-7,17H,8H2,1-4H3,(H,15,16)
InChIKeyBCJKZEJMBUWURG-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.90
Rot. Bonds4

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

4-[(2-hydroxy-2-methylpropyl)-methylamino]-3-methylbenzoic acid (PubChem CID 79379105) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 4-[(2-hydroxy-2-methylpropyl)-methylamino]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[(2-hydroxy-2-methylpropyl)-methylamino]-3-methylbenzoic acid
PubChem CID79379105
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name4-[(2-hydroxy-2-methylpropyl)-methylamino]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1N(C)CC(C)(C)O
InChIInChI=1S/C13H19NO3/c1-9-7-10(12(15)16)5-6-11(9)14(4)8-13(2,3)17/h5-7,17H,8H2,1-4H3,(H,15,16)
InChIKeyBCJKZEJMBUWURG-UHFFFAOYSA-N
XLogP1.90
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2,2-dimethylpropyl(methyl)amino]-3-methylbenzoic acid
CID 62122006
3-methyl-4-[methyl(propyl)amino]benzoic acid
CID 62120072
1-[4-(hydroxymethyl)-N,2-dimethylanilino]-2-methylpropan-2-ol
CID 79387346
3-methyl-4-[methyl(2-methylbutan-2-yl)amino]benzoic acid
CID 63983852
1-[3-bromo-4-[(2-hydroxy-2-methylpropyl)-methylamino]phenyl]ethanone
CID 79387300
4-[3,3-dimethylbutan-2-yl(methyl)amino]-3-methylbenzoic acid
CID 62120440
4-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-3-methylbenzoic acid
CID 105415380
4-[(3-fluorophenyl)methyl-methylamino]-3-methylbenzoic acid
CID 62121477
2-[2,2-dimethylpropyl(methyl)amino]-5-methylbenzoic acid
CID 62516741
4-[ethyl(2-hydroxyethyl)amino]-3-methylbenzoic acid
CID 63212681
1-[4-[ethyl(methyl)amino]-3-methylphenyl]ethanone
CID 20641435
4-[bis(2-ethoxy-2-oxoethyl)amino]-3-methylbenzoic acid
CID 66880547

Frequently Asked Questions

What is the IUPAC name of 4-[(2-hydroxy-2-methylpropyl)-methylamino]-3-methylbenzoic acid?
The IUPAC name of 4-[(2-hydroxy-2-methylpropyl)-methylamino]-3-methylbenzoic acid (CID 79379105) is 4-[(2-hydroxy-2-methylpropyl)-methylamino]-3-methylbenzoic acid.
What is the SMILES notation for 4-[(2-hydroxy-2-methylpropyl)-methylamino]-3-methylbenzoic acid?
The canonical SMILES for 4-[(2-hydroxy-2-methylpropyl)-methylamino]-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1N(C)CC(C)(C)O.
What is the InChIKey of 4-[(2-hydroxy-2-methylpropyl)-methylamino]-3-methylbenzoic acid?
The InChIKey is BCJKZEJMBUWURG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-9-7-10(12(15)16)5-6-11(9)14(4)8-13(2,3)17/h5-7,17H,8H2,1-4H3,(H,15,16).
What are the key properties of 4-[(2-hydroxy-2-methylpropyl)-methylamino]-3-methylbenzoic acid?
4-[(2-hydroxy-2-methylpropyl)-methylamino]-3-methylbenzoic acid has a molecular weight of 237.30 g/mol, XLogP of 1.90, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-hydroxy-2-methylpropyl)-methylamino]-3-methylbenzoic acid is sourced from PubChem (CID 79379105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).