2-amino-4-(2,4-dimethoxy-N-methylanilino)butanoic acid

C13H20N2O4 — CID 115241105

IUPAC2-amino-4-(2,4-dimethoxy-N-methylanilino)butanoic acid
SMILESCOc1ccc(N(C)CCC(N)C(=O)O)c(OC)c1
InChIInChI=1S/C13H20N2O4/c1-15(7-6-10(14)13(16)17)11-5-4-9(18-2)8-12(11)19-3/h4-5,8,10H,6-7,14H2,1-3H3,(H,16,17)
InChIKeySYLXFIDBRKQHAH-UHFFFAOYSA-N
MW268.31 g/mol
LogP0.94
Rot. Bonds7

About 2-amino-4-(2,4-dimethoxy-N-methylanilino)butanoic acid

2-amino-4-(2,4-dimethoxy-N-methylanilino)butanoic acid (PubChem CID 115241105) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is 2-amino-4-(2,4-dimethoxy-N-methylanilino)butanoic acid.

Molecular Properties

Compound Name2-amino-4-(2,4-dimethoxy-N-methylanilino)butanoic acid
PubChem CID115241105
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Name2-amino-4-(2,4-dimethoxy-N-methylanilino)butanoic acid
SMILESCOc1ccc(N(C)CCC(N)C(=O)O)c(OC)c1
InChIInChI=1S/C13H20N2O4/c1-15(7-6-10(14)13(16)17)11-5-4-9(18-2)8-12(11)19-3/h4-5,8,10H,6-7,14H2,1-3H3,(H,16,17)
InChIKeySYLXFIDBRKQHAH-UHFFFAOYSA-N
XLogP0.94
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(2,4-dimethoxy-N-methylanilino)butanoic acid
CID 100521188
(2R)-2-amino-4-(2,5-dimethoxyphenyl)butanoic acid
CID 68733160
N'-(2,4-dimethoxyphenyl)-N'-methylbutane-1,4-diamine
CID 94264285
(2S)-2-(2,4-dimethoxy-N-methylanilino)butanoic acid
CID 100521202
2-amino-4-(2-methoxy-N,3,5-trimethylanilino)butanoic acid
CID 115241124
2-amino-4-[(2,4-dimethoxyphenyl)methylamino]butanoic acid
CID 115241190
N-ethyl-2,4-dimethoxy-N-methylaniline
CID 115259289
3-(2,4-dimethoxy-N-methylanilino)-2-methyl-3-oxopropanoic acid
CID 115164190
N-(chloromethyl)-2,4-dimethoxy-N-methylaniline
CID 115262832
(E)-2-amino-5-(2,4-dimethoxyphenyl)pent-4-enoic acid
CID 112518794
2-chloroethyl N-(2-chloroethoxycarbonyl)-N-(2,4-dimethoxyphenyl)carbamate
CID 67929431
2-amino-4-[1-(2-methoxyphenyl)propan-2-yl-methylamino]butanoic acid
CID 65486323

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(2,4-dimethoxy-N-methylanilino)butanoic acid?
The IUPAC name of 2-amino-4-(2,4-dimethoxy-N-methylanilino)butanoic acid (CID 115241105) is 2-amino-4-(2,4-dimethoxy-N-methylanilino)butanoic acid.
What is the SMILES notation for 2-amino-4-(2,4-dimethoxy-N-methylanilino)butanoic acid?
The canonical SMILES for 2-amino-4-(2,4-dimethoxy-N-methylanilino)butanoic acid is COc1ccc(N(C)CCC(N)C(=O)O)c(OC)c1.
What is the InChIKey of 2-amino-4-(2,4-dimethoxy-N-methylanilino)butanoic acid?
The InChIKey is SYLXFIDBRKQHAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4/c1-15(7-6-10(14)13(16)17)11-5-4-9(18-2)8-12(11)19-3/h4-5,8,10H,6-7,14H2,1-3H3,(H,16,17).
What are the key properties of 2-amino-4-(2,4-dimethoxy-N-methylanilino)butanoic acid?
2-amino-4-(2,4-dimethoxy-N-methylanilino)butanoic acid has a molecular weight of 268.31 g/mol, XLogP of 0.94, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(2,4-dimethoxy-N-methylanilino)butanoic acid is sourced from PubChem (CID 115241105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).