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

C22H29NO3 — CID 18802536

IUPAC2-[4-(4-tert-butylphenoxy)butylamino]-5-methylbenzoic acid
SMILESCc1ccc(NCCCCOc2ccc(C(C)(C)C)cc2)c(C(=O)O)c1
InChIInChI=1S/C22H29NO3/c1-16-7-12-20(19(15-16)21(24)25)23-13-5-6-14-26-18-10-8-17(9-11-18)22(2,3)4/h7-12,15,23H,5-6,13-14H2,1-4H3,(H,24,25)
InChIKeyTZUBVVUPPHSQOP-UHFFFAOYSA-N
MW355.48 g/mol
LogP5.26
Rot. Bonds8

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

2-[4-(4-tert-butylphenoxy)butylamino]-5-methylbenzoic acid (PubChem CID 18802536) has the molecular formula C22H29NO3 and a molecular weight of 355.48 g/mol. Its IUPAC name is 2-[4-(4-tert-butylphenoxy)butylamino]-5-methylbenzoic acid.

Molecular Properties

Compound Name2-[4-(4-tert-butylphenoxy)butylamino]-5-methylbenzoic acid
PubChem CID18802536
Molecular FormulaC22H29NO3
Molecular Weight355.48 g/mol
Exact Mass355.21
IUPAC Name2-[4-(4-tert-butylphenoxy)butylamino]-5-methylbenzoic acid
SMILESCc1ccc(NCCCCOc2ccc(C(C)(C)C)cc2)c(C(=O)O)c1
InChIInChI=1S/C22H29NO3/c1-16-7-12-20(19(15-16)21(24)25)23-13-5-6-14-26-18-10-8-17(9-11-18)22(2,3)4/h7-12,15,23H,5-6,13-14H2,1-4H3,(H,24,25)
InChIKeyTZUBVVUPPHSQOP-UHFFFAOYSA-N
XLogP5.26
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.48
LogP ≤ 55.26
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-(4-tert-butylphenoxy)propylamino]-5-methylbenzoic acid
CID 18802518
5-methyl-2-[4-(2-methylphenoxy)butylamino]benzoic acid
CID 18802530
2-(butylamino)-5-methylbenzoic acid
CID 18802498
2-[2-(4-chloro-3-methylphenoxy)ethylamino]-5-methylbenzoic acid
CID 18802514
5-bromo-2-(4-phenoxybutylamino)benzoic acid
CID 18803004
5-methyl-2-(2-propan-2-yloxyethylamino)benzoic acid
CID 104762145
2-[3-(ethylamino)propylamino]-5-methylbenzoic acid
CID 55082979
methyl 5-bromo-2-[4-(4-methylphenoxy)butylamino]benzoate
CID 18803059
2-[3-(2,3-dimethylphenoxy)propylamino]-5-methylbenzoic acid
CID 18802521
methyl 5-chloro-2-[4-(4-methylphenoxy)butylamino]benzoate
CID 18803254
2-(4-methoxybutylamino)-4-methylbenzoic acid
CID 62710496
3-methyl-2-[4-(4-methylphenoxy)butylamino]benzoic acid
CID 18803430

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-tert-butylphenoxy)butylamino]-5-methylbenzoic acid?
The IUPAC name of 2-[4-(4-tert-butylphenoxy)butylamino]-5-methylbenzoic acid (CID 18802536) is 2-[4-(4-tert-butylphenoxy)butylamino]-5-methylbenzoic acid.
What is the SMILES notation for 2-[4-(4-tert-butylphenoxy)butylamino]-5-methylbenzoic acid?
The canonical SMILES for 2-[4-(4-tert-butylphenoxy)butylamino]-5-methylbenzoic acid is Cc1ccc(NCCCCOc2ccc(C(C)(C)C)cc2)c(C(=O)O)c1.
What is the InChIKey of 2-[4-(4-tert-butylphenoxy)butylamino]-5-methylbenzoic acid?
The InChIKey is TZUBVVUPPHSQOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO3/c1-16-7-12-20(19(15-16)21(24)25)23-13-5-6-14-26-18-10-8-17(9-11-18)22(2,3)4/h7-12,15,23H,5-6,13-14H2,1-4H3,(H,24,25).
What are the key properties of 2-[4-(4-tert-butylphenoxy)butylamino]-5-methylbenzoic acid?
2-[4-(4-tert-butylphenoxy)butylamino]-5-methylbenzoic acid has a molecular weight of 355.48 g/mol, XLogP of 5.26, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-tert-butylphenoxy)butylamino]-5-methylbenzoic acid is sourced from PubChem (CID 18802536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).