4-(1-methoxypentan-2-ylamino)-2-methylbenzoic acid

C14H21NO3 — CID 81281965

IUPAC4-(1-methoxypentan-2-ylamino)-2-methylbenzoic acid
SMILESCCCC(COC)Nc1ccc(C(=O)O)c(C)c1
InChIInChI=1S/C14H21NO3/c1-4-5-12(9-18-3)15-11-6-7-13(14(16)17)10(2)8-11/h6-8,12,15H,4-5,9H2,1-3H3,(H,16,17)
InChIKeyHABGEPGYKMHVAA-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.92
Rot. Bonds7

About 4-(1-methoxypentan-2-ylamino)-2-methylbenzoic acid

4-(1-methoxypentan-2-ylamino)-2-methylbenzoic acid (PubChem CID 81281965) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 4-(1-methoxypentan-2-ylamino)-2-methylbenzoic acid.

Molecular Properties

Compound Name4-(1-methoxypentan-2-ylamino)-2-methylbenzoic acid
PubChem CID81281965
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name4-(1-methoxypentan-2-ylamino)-2-methylbenzoic acid
SMILESCCCC(COC)Nc1ccc(C(=O)O)c(C)c1
InChIInChI=1S/C14H21NO3/c1-4-5-12(9-18-3)15-11-6-7-13(14(16)17)10(2)8-11/h6-8,12,15H,4-5,9H2,1-3H3,(H,16,17)
InChIKeyHABGEPGYKMHVAA-UHFFFAOYSA-N
XLogP2.92
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-(1-methoxypentan-2-ylamino)-2-methylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(1-hydroxy-3-methoxypropan-2-yl)amino]-2-methylbenzoic acid
CID 106190150
2-bromo-4-(1-methoxypentan-2-ylamino)benzoic acid
CID 107282124
2-methyl-4-(octan-4-ylamino)benzoic acid
CID 106019638
4-(1,3-dihydroxypropan-2-ylamino)-2-methylbenzoic acid
CID 81281888
4-(1-methoxypentan-2-ylamino)-2-methylbenzonitrile
CID 81279557
4-[(4-hydroxy-1-methoxybutan-2-yl)amino]-2-(trifluoromethyl)benzoic acid
CID 106162705
2-methyl-4-(5-methylhexan-2-ylamino)benzoic acid
CID 81282290
2-fluoro-4-(1-methoxypentan-2-ylcarbamoylamino)benzoic acid
CID 107796311
2-methyl-4-(1-thiophen-2-ylbutylamino)benzoic acid
CID 81282435
3-(1-methoxypentan-2-ylamino)pyridine-4-carboxylic acid
CID 114288736
4-[(2-amino-4-methoxybutanoyl)amino]-2-methylbenzoic acid
CID 62476287
2-amino-3-(1-methoxypentan-2-ylamino)benzoic acid
CID 113333048

Frequently Asked Questions

What is the IUPAC name of 4-(1-methoxypentan-2-ylamino)-2-methylbenzoic acid?
The IUPAC name of 4-(1-methoxypentan-2-ylamino)-2-methylbenzoic acid (CID 81281965) is 4-(1-methoxypentan-2-ylamino)-2-methylbenzoic acid.
What is the SMILES notation for 4-(1-methoxypentan-2-ylamino)-2-methylbenzoic acid?
The canonical SMILES for 4-(1-methoxypentan-2-ylamino)-2-methylbenzoic acid is CCCC(COC)Nc1ccc(C(=O)O)c(C)c1.
What is the InChIKey of 4-(1-methoxypentan-2-ylamino)-2-methylbenzoic acid?
The InChIKey is HABGEPGYKMHVAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-4-5-12(9-18-3)15-11-6-7-13(14(16)17)10(2)8-11/h6-8,12,15H,4-5,9H2,1-3H3,(H,16,17).
What are the key properties of 4-(1-methoxypentan-2-ylamino)-2-methylbenzoic acid?
4-(1-methoxypentan-2-ylamino)-2-methylbenzoic acid has a molecular weight of 251.33 g/mol, XLogP of 2.92, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methoxypentan-2-ylamino)-2-methylbenzoic acid is sourced from PubChem (CID 81281965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).