2-[3-(2,3-dimethylphenoxy)propylamino]-5-methylbenzoic acid

C19H23NO3 — CID 18802521

IUPAC2-[3-(2,3-dimethylphenoxy)propylamino]-5-methylbenzoic acid
SMILESCc1ccc(NCCCOc2cccc(C)c2C)c(C(=O)O)c1
InChIInChI=1S/C19H23NO3/c1-13-8-9-17(16(12-13)19(21)22)20-10-5-11-23-18-7-4-6-14(2)15(18)3/h4,6-9,12,20H,5,10-11H2,1-3H3,(H,21,22)
InChIKeyLBTYEYWCKRRUSQ-UHFFFAOYSA-N
MW313.40 g/mol
LogP4.19
Rot. Bonds7

About 2-[3-(2,3-dimethylphenoxy)propylamino]-5-methylbenzoic acid

2-[3-(2,3-dimethylphenoxy)propylamino]-5-methylbenzoic acid (PubChem CID 18802521) has the molecular formula C19H23NO3 and a molecular weight of 313.40 g/mol. Its IUPAC name is 2-[3-(2,3-dimethylphenoxy)propylamino]-5-methylbenzoic acid.

Molecular Properties

Compound Name2-[3-(2,3-dimethylphenoxy)propylamino]-5-methylbenzoic acid
PubChem CID18802521
Molecular FormulaC19H23NO3
Molecular Weight313.40 g/mol
Exact Mass313.17
IUPAC Name2-[3-(2,3-dimethylphenoxy)propylamino]-5-methylbenzoic acid
SMILESCc1ccc(NCCCOc2cccc(C)c2C)c(C(=O)O)c1
InChIInChI=1S/C19H23NO3/c1-13-8-9-17(16(12-13)19(21)22)20-10-5-11-23-18-7-4-6-14(2)15(18)3/h4,6-9,12,20H,5,10-11H2,1-3H3,(H,21,22)
InChIKeyLBTYEYWCKRRUSQ-UHFFFAOYSA-N
XLogP4.19
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 54.19
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-[3-(2,3-dimethylphenoxy)propylamino]benzoic acid
CID 18802996
5-methyl-2-[4-(2-methylphenoxy)butylamino]benzoic acid
CID 18802530
2-[3-(4-tert-butylphenoxy)propylamino]-5-methylbenzoic acid
CID 18802518
2-(butylamino)-5-methylbenzoic acid
CID 18802498
2-[2-(2,5-dichlorophenoxy)ethylamino]-5-methylbenzoic acid
CID 18802511
4-(2,3-dimethylphenoxy)-N-(2,4-dimethylphenyl)butanamide
CID 19190896
2-[4-(4-tert-butylphenoxy)butylamino]-5-methylbenzoic acid
CID 18802536
5-methyl-2-(2-propan-2-yloxyethylamino)benzoic acid
CID 104762145
2-[3-(ethylamino)propylamino]-5-methylbenzoic acid
CID 55082979
2-[2-(4-chloro-3-methylphenoxy)ethylamino]-5-methylbenzoic acid
CID 18802514
2-[2-(2,5-dimethylphenoxy)ethoxy]benzoic acid
CID 22682108
4-methyl-2-[2-(2-methylphenoxy)ethoxy]benzoic acid
CID 60651665

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,3-dimethylphenoxy)propylamino]-5-methylbenzoic acid?
The IUPAC name of 2-[3-(2,3-dimethylphenoxy)propylamino]-5-methylbenzoic acid (CID 18802521) is 2-[3-(2,3-dimethylphenoxy)propylamino]-5-methylbenzoic acid.
What is the SMILES notation for 2-[3-(2,3-dimethylphenoxy)propylamino]-5-methylbenzoic acid?
The canonical SMILES for 2-[3-(2,3-dimethylphenoxy)propylamino]-5-methylbenzoic acid is Cc1ccc(NCCCOc2cccc(C)c2C)c(C(=O)O)c1.
What is the InChIKey of 2-[3-(2,3-dimethylphenoxy)propylamino]-5-methylbenzoic acid?
The InChIKey is LBTYEYWCKRRUSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO3/c1-13-8-9-17(16(12-13)19(21)22)20-10-5-11-23-18-7-4-6-14(2)15(18)3/h4,6-9,12,20H,5,10-11H2,1-3H3,(H,21,22).
What are the key properties of 2-[3-(2,3-dimethylphenoxy)propylamino]-5-methylbenzoic acid?
2-[3-(2,3-dimethylphenoxy)propylamino]-5-methylbenzoic acid has a molecular weight of 313.40 g/mol, XLogP of 4.19, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,3-dimethylphenoxy)propylamino]-5-methylbenzoic acid is sourced from PubChem (CID 18802521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).