3-amino-4-(4-methoxy-2,3,5-trimethylanilino)butanoic acid

C14H22N2O3 — CID 115241472

IUPAC3-amino-4-(4-methoxy-2,3,5-trimethylanilino)butanoic acid
SMILESCOc1c(C)cc(NCC(N)CC(=O)O)c(C)c1C
InChIInChI=1S/C14H22N2O3/c1-8-5-12(9(2)10(3)14(8)19-4)16-7-11(15)6-13(17)18/h5,11,16H,6-7,15H2,1-4H3,(H,17,18)
InChIKeyAFNAUPHINRKCCN-UHFFFAOYSA-N
MW266.34 g/mol
LogP1.83
Rot. Bonds6

About 3-amino-4-(4-methoxy-2,3,5-trimethylanilino)butanoic acid

3-amino-4-(4-methoxy-2,3,5-trimethylanilino)butanoic acid (PubChem CID 115241472) has the molecular formula C14H22N2O3 and a molecular weight of 266.34 g/mol. Its IUPAC name is 3-amino-4-(4-methoxy-2,3,5-trimethylanilino)butanoic acid.

Molecular Properties

Compound Name3-amino-4-(4-methoxy-2,3,5-trimethylanilino)butanoic acid
PubChem CID115241472
Molecular FormulaC14H22N2O3
Molecular Weight266.34 g/mol
Exact Mass266.16
IUPAC Name3-amino-4-(4-methoxy-2,3,5-trimethylanilino)butanoic acid
SMILESCOc1c(C)cc(NCC(N)CC(=O)O)c(C)c1C
InChIInChI=1S/C14H22N2O3/c1-8-5-12(9(2)10(3)14(8)19-4)16-7-11(15)6-13(17)18/h5,11,16H,6-7,15H2,1-4H3,(H,17,18)
InChIKeyAFNAUPHINRKCCN-UHFFFAOYSA-N
XLogP1.83
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-(4-methoxy-2,3,5-trimethylanilino)propanoic acid
CID 115240470
3-amino-4-(4,5-dimethoxy-2-methylanilino)butanoic acid
CID 115241480
3-amino-4-[(4-methoxy-3,5-dimethylphenyl)methylamino]butanoic acid
CID 115241716
methyl 2-(4-methoxy-2,3,5-trimethylanilino)acetate
CID 115232672
3-amino-4-(2,3,5,6-tetramethylanilino)butanoic acid
CID 115241453
1-N-(4-methoxy-2,3,5-trimethylphenyl)-2-methylpropane-1,2-diamine
CID 115135651
2-(4-methoxy-2,3,5-trimethylanilino)-2-methylpropanoic acid
CID 115127764
4-methoxy-N-(methoxymethyl)-2,3,5-trimethylaniline
CID 115258230
2-amino-3-(4-methoxy-3,5-dimethylanilino)propan-1-ol
CID 115120343
3-amino-3-(3-methoxy-2,4-dimethylphenyl)propanoic acid
CID 117319634
4-(4-methoxy-2,5-dimethylanilino)-3-methylbutanoic acid
CID 115219700
2-(hydroxymethyl)-N-(4-methoxy-2,3,5-trimethylphenyl)butanamide
CID 115186351

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(4-methoxy-2,3,5-trimethylanilino)butanoic acid?
The IUPAC name of 3-amino-4-(4-methoxy-2,3,5-trimethylanilino)butanoic acid (CID 115241472) is 3-amino-4-(4-methoxy-2,3,5-trimethylanilino)butanoic acid.
What is the SMILES notation for 3-amino-4-(4-methoxy-2,3,5-trimethylanilino)butanoic acid?
The canonical SMILES for 3-amino-4-(4-methoxy-2,3,5-trimethylanilino)butanoic acid is COc1c(C)cc(NCC(N)CC(=O)O)c(C)c1C.
What is the InChIKey of 3-amino-4-(4-methoxy-2,3,5-trimethylanilino)butanoic acid?
The InChIKey is AFNAUPHINRKCCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3/c1-8-5-12(9(2)10(3)14(8)19-4)16-7-11(15)6-13(17)18/h5,11,16H,6-7,15H2,1-4H3,(H,17,18).
What are the key properties of 3-amino-4-(4-methoxy-2,3,5-trimethylanilino)butanoic acid?
3-amino-4-(4-methoxy-2,3,5-trimethylanilino)butanoic acid has a molecular weight of 266.34 g/mol, XLogP of 1.83, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(4-methoxy-2,3,5-trimethylanilino)butanoic acid is sourced from PubChem (CID 115241472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).