3-amino-2-[5-[2-(dimethylamino)ethyl]-2-methoxyphenyl]propanoic acid

C14H22N2O3 — CID 117420134

IUPAC3-amino-2-[5-[2-(dimethylamino)ethyl]-2-methoxyphenyl]propanoic acid
SMILESCOc1ccc(CCN(C)C)cc1C(CN)C(=O)O
InChIInChI=1S/C14H22N2O3/c1-16(2)7-6-10-4-5-13(19-3)11(8-10)12(9-15)14(17)18/h4-5,8,12H,6-7,9,15H2,1-3H3,(H,17,18)
InChIKeyCWXMRVVAWVVXBY-UHFFFAOYSA-N
MW266.34 g/mol
LogP0.93
Rot. Bonds7

About 3-amino-2-[5-[2-(dimethylamino)ethyl]-2-methoxyphenyl]propanoic acid

3-amino-2-[5-[2-(dimethylamino)ethyl]-2-methoxyphenyl]propanoic acid (PubChem CID 117420134) has the molecular formula C14H22N2O3 and a molecular weight of 266.34 g/mol. Its IUPAC name is 3-amino-2-[5-[2-(dimethylamino)ethyl]-2-methoxyphenyl]propanoic acid.

Molecular Properties

Compound Name3-amino-2-[5-[2-(dimethylamino)ethyl]-2-methoxyphenyl]propanoic acid
PubChem CID117420134
Molecular FormulaC14H22N2O3
Molecular Weight266.34 g/mol
Exact Mass266.16
IUPAC Name3-amino-2-[5-[2-(dimethylamino)ethyl]-2-methoxyphenyl]propanoic acid
SMILESCOc1ccc(CCN(C)C)cc1C(CN)C(=O)O
InChIInChI=1S/C14H22N2O3/c1-16(2)7-6-10-4-5-13(19-3)11(8-10)12(9-15)14(17)18/h4-5,8,12H,6-7,9,15H2,1-3H3,(H,17,18)
InChIKeyCWXMRVVAWVVXBY-UHFFFAOYSA-N
XLogP0.93
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-2-[5-[2-(dimethylamino)ethyl]-2-hydroxyphenyl]propanoic acid
CID 117384165
3-amino-2-[5-(2-fluoropropan-2-yl)-2-methoxyphenyl]propanoic acid
CID 117391026
3-amino-2-(3-bromo-4-methoxy-2-methylphenyl)propanoic acid
CID 84814181
3-amino-2-(2-hydroxy-3-methoxyphenyl)propanoic acid
CID 22339835
3-amino-2-(3-methoxy-2-methylphenyl)propanoic acid
CID 115005834
5-(2-amino-1-carboxyethyl)-2,4-dimethoxybenzoic acid
CID 117426058
2-[2-(3-ethyl-4-methoxyphenyl)ethyl-methylamino]propanoic acid
CID 117042024
N-(chloromethyl)-2-(4-methoxy-3-propan-2-ylphenyl)-N-methylethanamine
CID 115263486
3-amino-2-[2,4-dimethoxy-5-(methoxymethyl)phenyl]propanoic acid
CID 117426345
1-[5-[2-(dimethylamino)ethyl]-2-methoxyphenyl]cyclopentane-1-carboxylic acid
CID 117470761
N-(1-aminopropan-2-yl)-3-(3-bromo-4-methoxyphenyl)-N-methylpropanamide
CID 119582485
3-[2-(3-bromo-4-methoxyphenyl)ethyl-methylamino]-2-methylpropanoic acid
CID 115219611

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[5-[2-(dimethylamino)ethyl]-2-methoxyphenyl]propanoic acid?
The IUPAC name of 3-amino-2-[5-[2-(dimethylamino)ethyl]-2-methoxyphenyl]propanoic acid (CID 117420134) is 3-amino-2-[5-[2-(dimethylamino)ethyl]-2-methoxyphenyl]propanoic acid.
What is the SMILES notation for 3-amino-2-[5-[2-(dimethylamino)ethyl]-2-methoxyphenyl]propanoic acid?
The canonical SMILES for 3-amino-2-[5-[2-(dimethylamino)ethyl]-2-methoxyphenyl]propanoic acid is COc1ccc(CCN(C)C)cc1C(CN)C(=O)O.
What is the InChIKey of 3-amino-2-[5-[2-(dimethylamino)ethyl]-2-methoxyphenyl]propanoic acid?
The InChIKey is CWXMRVVAWVVXBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3/c1-16(2)7-6-10-4-5-13(19-3)11(8-10)12(9-15)14(17)18/h4-5,8,12H,6-7,9,15H2,1-3H3,(H,17,18).
What are the key properties of 3-amino-2-[5-[2-(dimethylamino)ethyl]-2-methoxyphenyl]propanoic acid?
3-amino-2-[5-[2-(dimethylamino)ethyl]-2-methoxyphenyl]propanoic acid has a molecular weight of 266.34 g/mol, XLogP of 0.93, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[5-[2-(dimethylamino)ethyl]-2-methoxyphenyl]propanoic acid is sourced from PubChem (CID 117420134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).