5-methyl-2-[4-(2-methylphenoxy)butylamino]benzoic acid

C19H23NO3 — CID 18802530

IUPAC5-methyl-2-[4-(2-methylphenoxy)butylamino]benzoic acid
SMILESCc1ccc(NCCCCOc2ccccc2C)c(C(=O)O)c1
InChIInChI=1S/C19H23NO3/c1-14-9-10-17(16(13-14)19(21)22)20-11-5-6-12-23-18-8-4-3-7-15(18)2/h3-4,7-10,13,20H,5-6,11-12H2,1-2H3,(H,21,22)
InChIKeyQCXBHPRCGSOVGY-UHFFFAOYSA-N
MW313.40 g/mol
LogP4.27
Rot. Bonds8

About 5-methyl-2-[4-(2-methylphenoxy)butylamino]benzoic acid

5-methyl-2-[4-(2-methylphenoxy)butylamino]benzoic acid (PubChem CID 18802530) has the molecular formula C19H23NO3 and a molecular weight of 313.40 g/mol. Its IUPAC name is 5-methyl-2-[4-(2-methylphenoxy)butylamino]benzoic acid.

Molecular Properties

Compound Name5-methyl-2-[4-(2-methylphenoxy)butylamino]benzoic acid
PubChem CID18802530
Molecular FormulaC19H23NO3
Molecular Weight313.40 g/mol
Exact Mass313.17
IUPAC Name5-methyl-2-[4-(2-methylphenoxy)butylamino]benzoic acid
SMILESCc1ccc(NCCCCOc2ccccc2C)c(C(=O)O)c1
InChIInChI=1S/C19H23NO3/c1-14-9-10-17(16(13-14)19(21)22)20-11-5-6-12-23-18-8-4-3-7-15(18)2/h3-4,7-10,13,20H,5-6,11-12H2,1-2H3,(H,21,22)
InChIKeyQCXBHPRCGSOVGY-UHFFFAOYSA-N
XLogP4.27
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 54.27
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

2-[3-(2,3-dimethylphenoxy)propylamino]-5-methylbenzoic acid
CID 18802521
4-methyl-2-[2-(2-methylphenoxy)ethoxy]benzoic acid
CID 60651665
2-[4-(4-tert-butylphenoxy)butylamino]-5-methylbenzoic acid
CID 18802536
2-[2-(2,5-dimethylphenoxy)ethoxy]benzoic acid
CID 22682108
2-(butylamino)-5-methylbenzoic acid
CID 18802498
5-bromo-2-[3-(2,3-dimethylphenoxy)propylamino]benzoic acid
CID 18802996
2-[3-(4-tert-butylphenoxy)propylamino]-5-methylbenzoic acid
CID 18802518
3,5-dichloro-2-[4-(2-methylphenoxy)butylamino]benzoic acid
CID 18803970
2-[2-(2,5-dichlorophenoxy)ethylamino]-5-methylbenzoic acid
CID 18802511
5-methyl-2-(2-propan-2-yloxyethylamino)benzoic acid
CID 104762145
2-[3-(ethylamino)propylamino]-5-methylbenzoic acid
CID 55082979
2-ethoxy-N-[4-(2-methylphenoxy)butyl]aniline
CID 82096107

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[4-(2-methylphenoxy)butylamino]benzoic acid?
The IUPAC name of 5-methyl-2-[4-(2-methylphenoxy)butylamino]benzoic acid (CID 18802530) is 5-methyl-2-[4-(2-methylphenoxy)butylamino]benzoic acid.
What is the SMILES notation for 5-methyl-2-[4-(2-methylphenoxy)butylamino]benzoic acid?
The canonical SMILES for 5-methyl-2-[4-(2-methylphenoxy)butylamino]benzoic acid is Cc1ccc(NCCCCOc2ccccc2C)c(C(=O)O)c1.
What is the InChIKey of 5-methyl-2-[4-(2-methylphenoxy)butylamino]benzoic acid?
The InChIKey is QCXBHPRCGSOVGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO3/c1-14-9-10-17(16(13-14)19(21)22)20-11-5-6-12-23-18-8-4-3-7-15(18)2/h3-4,7-10,13,20H,5-6,11-12H2,1-2H3,(H,21,22).
What are the key properties of 5-methyl-2-[4-(2-methylphenoxy)butylamino]benzoic acid?
5-methyl-2-[4-(2-methylphenoxy)butylamino]benzoic acid has a molecular weight of 313.40 g/mol, XLogP of 4.27, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[4-(2-methylphenoxy)butylamino]benzoic acid is sourced from PubChem (CID 18802530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).