3-(4-methoxy-N,3,5-trimethylanilino)-3-methylbutanoic acid

C15H23NO3 — CID 117042389

IUPAC3-(4-methoxy-N,3,5-trimethylanilino)-3-methylbutanoic acid
SMILESCOc1c(C)cc(N(C)C(C)(C)CC(=O)O)cc1C
InChIInChI=1S/C15H23NO3/c1-10-7-12(8-11(2)14(10)19-6)16(5)15(3,4)9-13(17)18/h7-8H,9H2,1-6H3,(H,17,18)
InChIKeySFWSRNDAWKMBMY-UHFFFAOYSA-N
MW265.35 g/mol
LogP3.00
Rot. Bonds5

About 3-(4-methoxy-N,3,5-trimethylanilino)-3-methylbutanoic acid

3-(4-methoxy-N,3,5-trimethylanilino)-3-methylbutanoic acid (PubChem CID 117042389) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is 3-(4-methoxy-N,3,5-trimethylanilino)-3-methylbutanoic acid.

Molecular Properties

Compound Name3-(4-methoxy-N,3,5-trimethylanilino)-3-methylbutanoic acid
PubChem CID117042389
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Name3-(4-methoxy-N,3,5-trimethylanilino)-3-methylbutanoic acid
SMILESCOc1c(C)cc(N(C)C(C)(C)CC(=O)O)cc1C
InChIInChI=1S/C15H23NO3/c1-10-7-12(8-11(2)14(10)19-6)16(5)15(3,4)9-13(17)18/h7-8H,9H2,1-6H3,(H,17,18)
InChIKeySFWSRNDAWKMBMY-UHFFFAOYSA-N
XLogP3.00
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(4-methoxy-N,3,5-trimethylanilino)-2-methylpropanoate
CID 115128406
1-(4-methoxy-3,5-dimethylphenyl)-1-methylurea
CID 115168292
3-(3-bromo-4-methoxy-5-methylphenyl)-3-methylbutanoic acid
CID 117485174
4-(4-methoxy-2,3,5-trimethylphenyl)-3,3-dimethylbutanoic acid
CID 116926839
3-methyl-3-[methyl(1H-pyrrol-3-yl)amino]butanoic acid
CID 117042356
2-methyl-2-(3,4,5-trimethoxy-N-methylanilino)propan-1-ol
CID 115133331
N-(4-methoxy-3,5-dimethylphenyl)-N-methyl-4-oxopentanamide
CID 115176827
3-(2-methoxy-3,4,6-trimethylphenyl)-3-methylbutanoic acid
CID 116962917
3-[(2-methoxy-5-methylphenyl)methyl-methylamino]-3-methylbutanoic acid
CID 117042414
3-methyl-3-[methyl-(2-methyl-3H-benzimidazol-5-yl)amino]butanoic acid
CID 117042372
3-(2,3-dimethoxy-4-methylphenyl)-3-hydroxybutanoic acid
CID 12617565
1-N-(4-methoxy-3,5-dimethylphenyl)-1-N-methylpropane-1,2-diamine
CID 115196458

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxy-N,3,5-trimethylanilino)-3-methylbutanoic acid?
The IUPAC name of 3-(4-methoxy-N,3,5-trimethylanilino)-3-methylbutanoic acid (CID 117042389) is 3-(4-methoxy-N,3,5-trimethylanilino)-3-methylbutanoic acid.
What is the SMILES notation for 3-(4-methoxy-N,3,5-trimethylanilino)-3-methylbutanoic acid?
The canonical SMILES for 3-(4-methoxy-N,3,5-trimethylanilino)-3-methylbutanoic acid is COc1c(C)cc(N(C)C(C)(C)CC(=O)O)cc1C.
What is the InChIKey of 3-(4-methoxy-N,3,5-trimethylanilino)-3-methylbutanoic acid?
The InChIKey is SFWSRNDAWKMBMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3/c1-10-7-12(8-11(2)14(10)19-6)16(5)15(3,4)9-13(17)18/h7-8H,9H2,1-6H3,(H,17,18).
What are the key properties of 3-(4-methoxy-N,3,5-trimethylanilino)-3-methylbutanoic acid?
3-(4-methoxy-N,3,5-trimethylanilino)-3-methylbutanoic acid has a molecular weight of 265.35 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxy-N,3,5-trimethylanilino)-3-methylbutanoic acid is sourced from PubChem (CID 117042389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).