2-amino-4-[(2,4-dimethoxyphenyl)methylamino]butanoic acid

C13H20N2O4 — CID 115241190

IUPAC2-amino-4-[(2,4-dimethoxyphenyl)methylamino]butanoic acid
SMILESCOc1ccc(CNCCC(N)C(=O)O)c(OC)c1
InChIInChI=1S/C13H20N2O4/c1-18-10-4-3-9(12(7-10)19-2)8-15-6-5-11(14)13(16)17/h3-4,7,11,15H,5-6,8,14H2,1-2H3,(H,16,17)
InChIKeyBRFLYWGXEYDTMH-UHFFFAOYSA-N
MW268.31 g/mol
LogP0.60
Rot. Bonds8

About 2-amino-4-[(2,4-dimethoxyphenyl)methylamino]butanoic acid

2-amino-4-[(2,4-dimethoxyphenyl)methylamino]butanoic acid (PubChem CID 115241190) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is 2-amino-4-[(2,4-dimethoxyphenyl)methylamino]butanoic acid.

Molecular Properties

Compound Name2-amino-4-[(2,4-dimethoxyphenyl)methylamino]butanoic acid
PubChem CID115241190
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Name2-amino-4-[(2,4-dimethoxyphenyl)methylamino]butanoic acid
SMILESCOc1ccc(CNCCC(N)C(=O)O)c(OC)c1
InChIInChI=1S/C13H20N2O4/c1-18-10-4-3-9(12(7-10)19-2)8-15-6-5-11(14)13(16)17/h3-4,7,11,15H,5-6,8,14H2,1-2H3,(H,16,17)
InChIKeyBRFLYWGXEYDTMH-UHFFFAOYSA-N
XLogP0.60
TPSA93.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-amino-4-[(2,4-dimethoxyphenyl)methylamino]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

2-[(2,4-dimethoxyphenyl)methylamino]ethylcarbamic acid
CID 155211996
methyl 3-[(2,4-dimethoxyphenyl)methylamino]propanoate
CID 11844508
2-[(2,4-dimethoxyphenyl)methylamino]acetic acid
CID 11042399
5-[(2,4-dimethoxyphenyl)methylamino]pentanamide
CID 106234712
2-[(2,4-dimethoxyphenyl)methylamino]ethanethiol
CID 115223928
2-[(2,4-dimethoxyphenyl)methylamino]acetic acid;ethane;methanol
CID 170597186
(2R)-2-amino-4-(2,5-dimethoxyphenyl)butanoic acid
CID 68733160
2-amino-4-[[2-[(3-methoxybenzoyl)amino]phenyl]methylamino]butanoic acid
CID 175601204
2-[2-[(2,4-dimethoxyphenyl)methylamino]ethylamino]ethanol;dihydrochloride
CID 17295831
methyl 2-amino-5-(2,4-dimethoxyphenyl)pentanoate
CID 116851597
(2,4-dimethoxyphenyl)methylurea
CID 53362457
tert-butyl N-[2-[(2,4-dimethoxyphenyl)methylamino]ethyl]carbamate
CID 103641097

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[(2,4-dimethoxyphenyl)methylamino]butanoic acid?
The IUPAC name of 2-amino-4-[(2,4-dimethoxyphenyl)methylamino]butanoic acid (CID 115241190) is 2-amino-4-[(2,4-dimethoxyphenyl)methylamino]butanoic acid.
What is the SMILES notation for 2-amino-4-[(2,4-dimethoxyphenyl)methylamino]butanoic acid?
The canonical SMILES for 2-amino-4-[(2,4-dimethoxyphenyl)methylamino]butanoic acid is COc1ccc(CNCCC(N)C(=O)O)c(OC)c1.
What is the InChIKey of 2-amino-4-[(2,4-dimethoxyphenyl)methylamino]butanoic acid?
The InChIKey is BRFLYWGXEYDTMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4/c1-18-10-4-3-9(12(7-10)19-2)8-15-6-5-11(14)13(16)17/h3-4,7,11,15H,5-6,8,14H2,1-2H3,(H,16,17).
What are the key properties of 2-amino-4-[(2,4-dimethoxyphenyl)methylamino]butanoic acid?
2-amino-4-[(2,4-dimethoxyphenyl)methylamino]butanoic acid has a molecular weight of 268.31 g/mol, XLogP of 0.60, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[(2,4-dimethoxyphenyl)methylamino]butanoic acid is sourced from PubChem (CID 115241190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).