2-[3-(4-tert-butylphenoxy)propylamino]-5-methylbenzoic acid

C21H27NO3 — CID 18802518

IUPAC2-[3-(4-tert-butylphenoxy)propylamino]-5-methylbenzoic acid
SMILESCc1ccc(NCCCOc2ccc(C(C)(C)C)cc2)c(C(=O)O)c1
InChIInChI=1S/C21H27NO3/c1-15-6-11-19(18(14-15)20(23)24)22-12-5-13-25-17-9-7-16(8-10-17)21(2,3)4/h6-11,14,22H,5,12-13H2,1-4H3,(H,23,24)
InChIKeyNBGMODIGEAXDJA-UHFFFAOYSA-N
MW341.45 g/mol
LogP4.87
Rot. Bonds7

About 2-[3-(4-tert-butylphenoxy)propylamino]-5-methylbenzoic acid

2-[3-(4-tert-butylphenoxy)propylamino]-5-methylbenzoic acid (PubChem CID 18802518) has the molecular formula C21H27NO3 and a molecular weight of 341.45 g/mol. Its IUPAC name is 2-[3-(4-tert-butylphenoxy)propylamino]-5-methylbenzoic acid.

Molecular Properties

Compound Name2-[3-(4-tert-butylphenoxy)propylamino]-5-methylbenzoic acid
PubChem CID18802518
Molecular FormulaC21H27NO3
Molecular Weight341.45 g/mol
Exact Mass341.20
IUPAC Name2-[3-(4-tert-butylphenoxy)propylamino]-5-methylbenzoic acid
SMILESCc1ccc(NCCCOc2ccc(C(C)(C)C)cc2)c(C(=O)O)c1
InChIInChI=1S/C21H27NO3/c1-15-6-11-19(18(14-15)20(23)24)22-12-5-13-25-17-9-7-16(8-10-17)21(2,3)4/h6-11,14,22H,5,12-13H2,1-4H3,(H,23,24)
InChIKeyNBGMODIGEAXDJA-UHFFFAOYSA-N
XLogP4.87
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[3-(4-tert-butylphenoxy)propylamino]-5-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

2-[4-(4-tert-butylphenoxy)butylamino]-5-methylbenzoic acid
CID 18802536
2-[2-(4-chloro-3-methylphenoxy)ethylamino]-5-methylbenzoic acid
CID 18802514
2-(butylamino)-5-methylbenzoic acid
CID 18802498
2-[3-(2,3-dimethylphenoxy)propylamino]-5-methylbenzoic acid
CID 18802521
5-methyl-2-[4-(2-methylphenoxy)butylamino]benzoic acid
CID 18802530
5-methyl-2-(2-propan-2-yloxyethylamino)benzoic acid
CID 104762145
2-[3-(ethylamino)propylamino]-5-methylbenzoic acid
CID 55082979
4-[3-(4-tert-butylanilino)propoxy]benzoic acid
CID 14882817
2,4-dimethyl-N-[3-(4-methylphenoxy)propyl]aniline
CID 82096306
2-[2-(2,5-dichlorophenoxy)ethylamino]-5-methylbenzoic acid
CID 18802511
5-methyl-2-(3-methylbutylamino)benzoic acid
CID 18802499
5-bromo-2-(4-phenoxybutylamino)benzoic acid
CID 18803004

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-tert-butylphenoxy)propylamino]-5-methylbenzoic acid?
The IUPAC name of 2-[3-(4-tert-butylphenoxy)propylamino]-5-methylbenzoic acid (CID 18802518) is 2-[3-(4-tert-butylphenoxy)propylamino]-5-methylbenzoic acid.
What is the SMILES notation for 2-[3-(4-tert-butylphenoxy)propylamino]-5-methylbenzoic acid?
The canonical SMILES for 2-[3-(4-tert-butylphenoxy)propylamino]-5-methylbenzoic acid is Cc1ccc(NCCCOc2ccc(C(C)(C)C)cc2)c(C(=O)O)c1.
What is the InChIKey of 2-[3-(4-tert-butylphenoxy)propylamino]-5-methylbenzoic acid?
The InChIKey is NBGMODIGEAXDJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO3/c1-15-6-11-19(18(14-15)20(23)24)22-12-5-13-25-17-9-7-16(8-10-17)21(2,3)4/h6-11,14,22H,5,12-13H2,1-4H3,(H,23,24).
What are the key properties of 2-[3-(4-tert-butylphenoxy)propylamino]-5-methylbenzoic acid?
2-[3-(4-tert-butylphenoxy)propylamino]-5-methylbenzoic acid has a molecular weight of 341.45 g/mol, XLogP of 4.87, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-tert-butylphenoxy)propylamino]-5-methylbenzoic acid is sourced from PubChem (CID 18802518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).