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

C19H23NO3 — CID 18803430

IUPAC3-methyl-2-[4-(4-methylphenoxy)butylamino]benzoic acid
SMILESCc1ccc(OCCCCNc2c(C)cccc2C(=O)O)cc1
InChIInChI=1S/C19H23NO3/c1-14-8-10-16(11-9-14)23-13-4-3-12-20-18-15(2)6-5-7-17(18)19(21)22/h5-11,20H,3-4,12-13H2,1-2H3,(H,21,22)
InChIKeyFOUYDRARFNFMID-UHFFFAOYSA-N
MW313.40 g/mol
LogP4.27
Rot. Bonds8

About 3-methyl-2-[4-(4-methylphenoxy)butylamino]benzoic acid

3-methyl-2-[4-(4-methylphenoxy)butylamino]benzoic acid (PubChem CID 18803430) has the molecular formula C19H23NO3 and a molecular weight of 313.40 g/mol. Its IUPAC name is 3-methyl-2-[4-(4-methylphenoxy)butylamino]benzoic acid.

Molecular Properties

Compound Name3-methyl-2-[4-(4-methylphenoxy)butylamino]benzoic acid
PubChem CID18803430
Molecular FormulaC19H23NO3
Molecular Weight313.40 g/mol
Exact Mass313.17
IUPAC Name3-methyl-2-[4-(4-methylphenoxy)butylamino]benzoic acid
SMILESCc1ccc(OCCCCNc2c(C)cccc2C(=O)O)cc1
InChIInChI=1S/C19H23NO3/c1-14-8-10-16(11-9-14)23-13-4-3-12-20-18-15(2)6-5-7-17(18)19(21)22/h5-11,20H,3-4,12-13H2,1-2H3,(H,21,22)
InChIKeyFOUYDRARFNFMID-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-[4-(3,5-dichlorophenoxy)butylamino]-3-methylbenzoic acid
CID 18803442
2-(4-methoxybutylamino)-3-methylbenzoic acid
CID 107111955
methyl 2-[4-(4-chlorophenoxy)butylamino]-3-methylbenzoate
CID 18803509
methyl 2-[4-(3,5-dimethylphenoxy)butylamino]-3-methylbenzoate
CID 18803506
2-(3-ethoxypropylamino)-3-methylbenzoic acid
CID 107111865
3,5-dichloro-2-[4-(4-methylphenoxy)butylamino]benzoic acid
CID 18803972
2,6-dimethyl-N-[2-(4-methylphenoxy)ethyl]aniline
CID 54798215
3-methyl-2-(3-methylsulfinylpropylamino)benzoic acid
CID 107112413
N-[4-(4-methylphenoxy)butyl]aniline
CID 82096490
3-chloro-2-[3-(2-methylphenoxy)propylamino]benzoic acid
CID 18803680
methyl 3-bromo-5-methyl-2-[4-(4-methylphenoxy)butylamino]benzoate
CID 18802854
2-[2-(2,3-dichlorophenoxy)ethylamino]-3-methylbenzoic acid
CID 18803400

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[4-(4-methylphenoxy)butylamino]benzoic acid?
The IUPAC name of 3-methyl-2-[4-(4-methylphenoxy)butylamino]benzoic acid (CID 18803430) is 3-methyl-2-[4-(4-methylphenoxy)butylamino]benzoic acid.
What is the SMILES notation for 3-methyl-2-[4-(4-methylphenoxy)butylamino]benzoic acid?
The canonical SMILES for 3-methyl-2-[4-(4-methylphenoxy)butylamino]benzoic acid is Cc1ccc(OCCCCNc2c(C)cccc2C(=O)O)cc1.
What is the InChIKey of 3-methyl-2-[4-(4-methylphenoxy)butylamino]benzoic acid?
The InChIKey is FOUYDRARFNFMID-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO3/c1-14-8-10-16(11-9-14)23-13-4-3-12-20-18-15(2)6-5-7-17(18)19(21)22/h5-11,20H,3-4,12-13H2,1-2H3,(H,21,22).
What are the key properties of 3-methyl-2-[4-(4-methylphenoxy)butylamino]benzoic acid?
3-methyl-2-[4-(4-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 3-methyl-2-[4-(4-methylphenoxy)butylamino]benzoic acid is sourced from PubChem (CID 18803430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).