2-[(4-methoxy-N,3-dimethylanilino)methyl]butanoic acid

C14H21NO3 — CID 115249788

IUPAC2-[(4-methoxy-N,3-dimethylanilino)methyl]butanoic acid
SMILESCCC(CN(C)c1ccc(OC)c(C)c1)C(=O)O
InChIInChI=1S/C14H21NO3/c1-5-11(14(16)17)9-15(3)12-6-7-13(18-4)10(2)8-12/h6-8,11H,5,9H2,1-4H3,(H,16,17)
InChIKeySCJYLDKLFLVCGA-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.55
Rot. Bonds6

About 2-[(4-methoxy-N,3-dimethylanilino)methyl]butanoic acid

2-[(4-methoxy-N,3-dimethylanilino)methyl]butanoic acid (PubChem CID 115249788) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-[(4-methoxy-N,3-dimethylanilino)methyl]butanoic acid.

Molecular Properties

Compound Name2-[(4-methoxy-N,3-dimethylanilino)methyl]butanoic acid
PubChem CID115249788
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name2-[(4-methoxy-N,3-dimethylanilino)methyl]butanoic acid
SMILESCCC(CN(C)c1ccc(OC)c(C)c1)C(=O)O
InChIInChI=1S/C14H21NO3/c1-5-11(14(16)17)9-15(3)12-6-7-13(18-4)10(2)8-12/h6-8,11H,5,9H2,1-4H3,(H,16,17)
InChIKeySCJYLDKLFLVCGA-UHFFFAOYSA-N
XLogP2.55
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(4-methoxy-N,3-dimethylanilino)methyl]butanoic 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

(2S)-2-(4-methoxy-N,3-dimethylanilino)propanoic acid
CID 91455693
2-(aminomethyl)-N-(4-methoxy-3-methylphenyl)-N-methylbutanamide
CID 115186880
2-[(3-bromo-N-methylanilino)methyl]butanoic acid
CID 115249853
N'-(4-methoxy-3-methylphenyl)-N'-methyl-2-propan-2-ylpropane-1,3-diamine
CID 115252382
2-[(N,2,3,5,6-pentamethylanilino)methyl]butanoic acid
CID 115249810
2-[[(4-methoxy-3-methylphenyl)sulfonylamino]methyl]butanoic acid
CID 65222500
3-[(4-methoxy-N,3-dimethylanilino)methyl]oxetane-3-carboxylic acid
CID 115248353
2-hydroxy-N-(4-methoxy-3-methylphenyl)-N-methylpropanamide
CID 115140469
2-ethyl-N-[(4-methoxy-3-methylphenyl)methyl]butanamide
CID 110779755
1-N-(4-methoxy-3-methylphenyl)-1-N-methylbutane-1,3-diamine
CID 115199109
3-(4-methoxy-N,3-dimethylanilino)-2,2-dimethylpropan-1-ol
CID 115135188
methyl 2-[(N,3-dimethylanilino)methyl]butanoate
CID 115253087

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxy-N,3-dimethylanilino)methyl]butanoic acid?
The IUPAC name of 2-[(4-methoxy-N,3-dimethylanilino)methyl]butanoic acid (CID 115249788) is 2-[(4-methoxy-N,3-dimethylanilino)methyl]butanoic acid.
What is the SMILES notation for 2-[(4-methoxy-N,3-dimethylanilino)methyl]butanoic acid?
The canonical SMILES for 2-[(4-methoxy-N,3-dimethylanilino)methyl]butanoic acid is CCC(CN(C)c1ccc(OC)c(C)c1)C(=O)O.
What is the InChIKey of 2-[(4-methoxy-N,3-dimethylanilino)methyl]butanoic acid?
The InChIKey is SCJYLDKLFLVCGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-5-11(14(16)17)9-15(3)12-6-7-13(18-4)10(2)8-12/h6-8,11H,5,9H2,1-4H3,(H,16,17).
What are the key properties of 2-[(4-methoxy-N,3-dimethylanilino)methyl]butanoic acid?
2-[(4-methoxy-N,3-dimethylanilino)methyl]butanoic acid has a molecular weight of 251.33 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxy-N,3-dimethylanilino)methyl]butanoic acid is sourced from PubChem (CID 115249788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).