3-[2-(2-methoxyphenyl)ethylamino]-2-(methylamino)propanoic acid

C13H20N2O3 — CID 115256258

IUPAC3-[2-(2-methoxyphenyl)ethylamino]-2-(methylamino)propanoic acid
SMILESCNC(CNCCc1ccccc1OC)C(=O)O
InChIInChI=1S/C13H20N2O3/c1-14-11(13(16)17)9-15-8-7-10-5-3-4-6-12(10)18-2/h3-6,11,14-15H,7-9H2,1-2H3,(H,16,17)
InChIKeyAWHGQFNKZRUJND-UHFFFAOYSA-N
MW252.31 g/mol
LogP0.50
Rot. Bonds8

About 3-[2-(2-methoxyphenyl)ethylamino]-2-(methylamino)propanoic acid

3-[2-(2-methoxyphenyl)ethylamino]-2-(methylamino)propanoic acid (PubChem CID 115256258) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 3-[2-(2-methoxyphenyl)ethylamino]-2-(methylamino)propanoic acid.

Molecular Properties

Compound Name3-[2-(2-methoxyphenyl)ethylamino]-2-(methylamino)propanoic acid
PubChem CID115256258
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name3-[2-(2-methoxyphenyl)ethylamino]-2-(methylamino)propanoic acid
SMILESCNC(CNCCc1ccccc1OC)C(=O)O
InChIInChI=1S/C13H20N2O3/c1-14-11(13(16)17)9-15-8-7-10-5-3-4-6-12(10)18-2/h3-6,11,14-15H,7-9H2,1-2H3,(H,16,17)
InChIKeyAWHGQFNKZRUJND-UHFFFAOYSA-N
XLogP0.50
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxy-4-[2-(2-methoxyphenyl)ethylamino]butanoic acid
CID 106261779
methyl 2-bromo-3-[2-(2-methoxyphenyl)ethylamino]propanoate
CID 106261817
N-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119687194
N-[2-(2-methoxyphenyl)ethyl]-N'-(2-methylpropyl)ethane-1,2-diamine
CID 113405438
(2S)-2-[2-(2-methoxyphenyl)ethylcarbamoylamino]pentanoic acid
CID 106261999
(2R)-2-amino-N-[2-(2-methoxyphenyl)ethyl]propanamide;hydrochloride
CID 119270019
N'-[2-(2-methoxyphenyl)ethyl]-2-methylpropane-1,3-diamine
CID 115198802
2-[[2-(2-methoxyphenyl)ethylamino]methyl]benzoic acid;hydrochloride
CID 17207529
N-[2-(2-methoxyphenyl)ethyl]-3-(2-methylpropylamino)propanamide
CID 109012770
3-[(5-bromo-2-methoxyphenyl)methylamino]-2-(methylamino)propanoic acid
CID 115256091
4-[[2-(2-methoxyphenyl)ethylamino]methyl]-5-methylthiophene-2-carboxylic acid
CID 106261805
(2R)-2-[2-(2-methoxyphenyl)ethylcarbamoylamino]propanoic acid
CID 113363047

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-methoxyphenyl)ethylamino]-2-(methylamino)propanoic acid?
The IUPAC name of 3-[2-(2-methoxyphenyl)ethylamino]-2-(methylamino)propanoic acid (CID 115256258) is 3-[2-(2-methoxyphenyl)ethylamino]-2-(methylamino)propanoic acid.
What is the SMILES notation for 3-[2-(2-methoxyphenyl)ethylamino]-2-(methylamino)propanoic acid?
The canonical SMILES for 3-[2-(2-methoxyphenyl)ethylamino]-2-(methylamino)propanoic acid is CNC(CNCCc1ccccc1OC)C(=O)O.
What is the InChIKey of 3-[2-(2-methoxyphenyl)ethylamino]-2-(methylamino)propanoic acid?
The InChIKey is AWHGQFNKZRUJND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-14-11(13(16)17)9-15-8-7-10-5-3-4-6-12(10)18-2/h3-6,11,14-15H,7-9H2,1-2H3,(H,16,17).
What are the key properties of 3-[2-(2-methoxyphenyl)ethylamino]-2-(methylamino)propanoic acid?
3-[2-(2-methoxyphenyl)ethylamino]-2-(methylamino)propanoic acid has a molecular weight of 252.31 g/mol, XLogP of 0.50, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-methoxyphenyl)ethylamino]-2-(methylamino)propanoic acid is sourced from PubChem (CID 115256258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).