2-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-4-methylbenzoic acid

C14H21NO4 — CID 114165013

IUPAC2-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-4-methylbenzoic acid
SMILESCOCCC(C)(O)CNc1cc(C)ccc1C(=O)O
InChIInChI=1S/C14H21NO4/c1-10-4-5-11(13(16)17)12(8-10)15-9-14(2,18)6-7-19-3/h4-5,8,15,18H,6-7,9H2,1-3H3,(H,16,17)
InChIKeyAJYSXFGZEBDMBD-UHFFFAOYSA-N
MW267.32 g/mol
LogP1.89
Rot. Bonds7

About 2-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-4-methylbenzoic acid

2-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-4-methylbenzoic acid (PubChem CID 114165013) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is 2-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-4-methylbenzoic acid.

Molecular Properties

Compound Name2-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-4-methylbenzoic acid
PubChem CID114165013
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Name2-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-4-methylbenzoic acid
SMILESCOCCC(C)(O)CNc1cc(C)ccc1C(=O)O
InChIInChI=1S/C14H21NO4/c1-10-4-5-11(13(16)17)12(8-10)15-9-14(2,18)6-7-19-3/h4-5,8,15,18H,6-7,9H2,1-3H3,(H,16,17)
InChIKeyAJYSXFGZEBDMBD-UHFFFAOYSA-N
XLogP1.89
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-methoxybutylamino)-4-methylbenzoic acid
CID 62710496
2,3-difluoro-4-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]benzoic acid
CID 106257639
N-(2-hydroxy-4-methoxy-2-methylbutyl)-2,5-dimethylbenzamide
CID 103712693
N-(2-hydroxy-4-methoxy-2-methylbutyl)-3,5-dimethylbenzamide
CID 103712743
5-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]pyridine-2-carboxylic acid
CID 106256960
5-bromo-2-[(4-methoxy-2,2-dimethylbutyl)amino]benzoic acid
CID 114126373
2-(4-hydroxypentylamino)-4-methylbenzoic acid
CID 106136495
phenyl N-(2-hydroxy-4-methoxy-2-methylbutyl)carbamate
CID 103712783
1-(3-amino-2-methylanilino)-4-methoxy-2-methylbutan-2-ol
CID 106250587
4-methyl-2-(5-methylhexylamino)benzoic acid
CID 115325938
4-methyl-2-[(1-methylpyrrolidin-3-yl)methylamino]benzoic acid
CID 62710632
4-methyl-2-[(2,2,3,3-tetramethylcyclopropyl)methylamino]benzoic acid
CID 79356430

Frequently Asked Questions

What is the IUPAC name of 2-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-4-methylbenzoic acid?
The IUPAC name of 2-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-4-methylbenzoic acid (CID 114165013) is 2-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-4-methylbenzoic acid.
What is the SMILES notation for 2-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-4-methylbenzoic acid?
The canonical SMILES for 2-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-4-methylbenzoic acid is COCCC(C)(O)CNc1cc(C)ccc1C(=O)O.
What is the InChIKey of 2-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-4-methylbenzoic acid?
The InChIKey is AJYSXFGZEBDMBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4/c1-10-4-5-11(13(16)17)12(8-10)15-9-14(2,18)6-7-19-3/h4-5,8,15,18H,6-7,9H2,1-3H3,(H,16,17).
What are the key properties of 2-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-4-methylbenzoic acid?
2-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-4-methylbenzoic acid has a molecular weight of 267.32 g/mol, XLogP of 1.89, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-4-methylbenzoic acid is sourced from PubChem (CID 114165013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).