2-(3,4-dimethoxy-N-methylanilino)-2-methylpropanoic acid

C13H19NO4 — CID 115127834

IUPAC2-(3,4-dimethoxy-N-methylanilino)-2-methylpropanoic acid
SMILESCOc1ccc(N(C)C(C)(C)C(=O)O)cc1OC
InChIInChI=1S/C13H19NO4/c1-13(2,12(15)16)14(3)9-6-7-10(17-4)11(8-9)18-5/h6-8H,1-5H3,(H,15,16)
InChIKeyLNPPPRIRRCJAMY-UHFFFAOYSA-N
MW253.30 g/mol
LogP2.00
Rot. Bonds5

About 2-(3,4-dimethoxy-N-methylanilino)-2-methylpropanoic acid

2-(3,4-dimethoxy-N-methylanilino)-2-methylpropanoic acid (PubChem CID 115127834) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 2-(3,4-dimethoxy-N-methylanilino)-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(3,4-dimethoxy-N-methylanilino)-2-methylpropanoic acid
PubChem CID115127834
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name2-(3,4-dimethoxy-N-methylanilino)-2-methylpropanoic acid
SMILESCOc1ccc(N(C)C(C)(C)C(=O)O)cc1OC
InChIInChI=1S/C13H19NO4/c1-13(2,12(15)16)14(3)9-6-7-10(17-4)11(8-9)18-5/h6-8H,1-5H3,(H,15,16)
InChIKeyLNPPPRIRRCJAMY-UHFFFAOYSA-N
XLogP2.00
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(3,4-dimethoxy-N-methylanilino)-2-methylpropanoic 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-(2,5-dimethoxy-N-methylanilino)-2-methylpropanoic acid
CID 115127836
2-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-methylpropanoic acid
CID 55123362
2-(2,4-dimethoxy-N-methylanilino)-2-methylpropanoic acid
CID 115127855
methyl 2-(3-bromo-4-methoxy-N-methylanilino)-2-methylpropanoate
CID 115128349
2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]-2-methylpropanoic acid
CID 62817824
N-(3,4-dimethoxyphenyl)-N,3,3-trimethylbutanamide
CID 110425453
2-(5-ethyl-2-methoxy-N-methylanilino)-2-methylpropanoic acid
CID 115127869
(3,4-dimethoxyphenyl)-methylcarbamothioic S-acid
CID 88695990
N-(3,4-dimethoxyphenyl)-N-methylhydroxylamine
CID 88903555
2-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]-methylamino]-2-methylpropanoic acid
CID 120518643
N-(3,4-dimethoxyphenyl)-N-methyl-2-oxopropanamide
CID 86744650
tert-butyl N-[2-(3,4-dimethoxy-N-methylanilino)-2-oxoethyl]carbamate
CID 118576972

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxy-N-methylanilino)-2-methylpropanoic acid?
The IUPAC name of 2-(3,4-dimethoxy-N-methylanilino)-2-methylpropanoic acid (CID 115127834) is 2-(3,4-dimethoxy-N-methylanilino)-2-methylpropanoic acid.
What is the SMILES notation for 2-(3,4-dimethoxy-N-methylanilino)-2-methylpropanoic acid?
The canonical SMILES for 2-(3,4-dimethoxy-N-methylanilino)-2-methylpropanoic acid is COc1ccc(N(C)C(C)(C)C(=O)O)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxy-N-methylanilino)-2-methylpropanoic acid?
The InChIKey is LNPPPRIRRCJAMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-13(2,12(15)16)14(3)9-6-7-10(17-4)11(8-9)18-5/h6-8H,1-5H3,(H,15,16).
What are the key properties of 2-(3,4-dimethoxy-N-methylanilino)-2-methylpropanoic acid?
2-(3,4-dimethoxy-N-methylanilino)-2-methylpropanoic acid has a molecular weight of 253.30 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxy-N-methylanilino)-2-methylpropanoic acid is sourced from PubChem (CID 115127834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).