5-methyl-2-(2-propan-2-yloxyethylamino)benzoic acid

C13H19NO3 — CID 104762145

IUPAC5-methyl-2-(2-propan-2-yloxyethylamino)benzoic acid
SMILESCc1ccc(NCCOC(C)C)c(C(=O)O)c1
InChIInChI=1S/C13H19NO3/c1-9(2)17-7-6-14-12-5-4-10(3)8-11(12)13(15)16/h4-5,8-9,14H,6-7H2,1-3H3,(H,15,16)
InChIKeyOJWLVYQHGLFCTH-UHFFFAOYSA-N
MW237.30 g/mol
LogP2.53
Rot. Bonds6

About 5-methyl-2-(2-propan-2-yloxyethylamino)benzoic acid

5-methyl-2-(2-propan-2-yloxyethylamino)benzoic acid (PubChem CID 104762145) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 5-methyl-2-(2-propan-2-yloxyethylamino)benzoic acid.

Molecular Properties

Compound Name5-methyl-2-(2-propan-2-yloxyethylamino)benzoic acid
PubChem CID104762145
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name5-methyl-2-(2-propan-2-yloxyethylamino)benzoic acid
SMILESCc1ccc(NCCOC(C)C)c(C(=O)O)c1
InChIInChI=1S/C13H19NO3/c1-9(2)17-7-6-14-12-5-4-10(3)8-11(12)13(15)16/h4-5,8-9,14H,6-7H2,1-3H3,(H,15,16)
InChIKeyOJWLVYQHGLFCTH-UHFFFAOYSA-N
XLogP2.53
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-bromo-2-(2-propan-2-yloxyethylamino)benzoic acid
CID 114895973
5-fluoro-2-(2-propan-2-yloxyethylamino)benzoic acid
CID 104765923
5-methyl-2-(3-methylbutylamino)benzoic acid
CID 18802499
5-nitro-2-(2-propan-2-yloxyethylamino)benzoic acid
CID 104762134
2-(butylamino)-5-methylbenzoic acid
CID 18802498
5-bromo-2-(4-propan-2-yloxybutylamino)benzoic acid
CID 114136442
2-[2-(2,5-dichlorophenoxy)ethylamino]-5-methylbenzoic acid
CID 18802511
5-methyl-2-(2-pyridin-4-ylethylamino)benzoic acid
CID 62515343
2-nitro-3-(2-propan-2-yloxyethylamino)benzoic acid
CID 104762139
2-[2-(4-chloro-3-methylphenoxy)ethylamino]-5-methylbenzoic acid
CID 18802514
2-chloro-5-methyl-N-(2-propan-2-yloxyethyl)aniline
CID 103768047
2-[3-(ethylamino)propylamino]-5-methylbenzoic acid
CID 55082979

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(2-propan-2-yloxyethylamino)benzoic acid?
The IUPAC name of 5-methyl-2-(2-propan-2-yloxyethylamino)benzoic acid (CID 104762145) is 5-methyl-2-(2-propan-2-yloxyethylamino)benzoic acid.
What is the SMILES notation for 5-methyl-2-(2-propan-2-yloxyethylamino)benzoic acid?
The canonical SMILES for 5-methyl-2-(2-propan-2-yloxyethylamino)benzoic acid is Cc1ccc(NCCOC(C)C)c(C(=O)O)c1.
What is the InChIKey of 5-methyl-2-(2-propan-2-yloxyethylamino)benzoic acid?
The InChIKey is OJWLVYQHGLFCTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-9(2)17-7-6-14-12-5-4-10(3)8-11(12)13(15)16/h4-5,8-9,14H,6-7H2,1-3H3,(H,15,16).
What are the key properties of 5-methyl-2-(2-propan-2-yloxyethylamino)benzoic acid?
5-methyl-2-(2-propan-2-yloxyethylamino)benzoic acid has a molecular weight of 237.30 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(2-propan-2-yloxyethylamino)benzoic acid is sourced from PubChem (CID 104762145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).