3-[2-(3,4-dimethoxyphenyl)ethylazaniumyl]propanoate

C13H19NO4 — CID 28830380

IUPAC3-[2-(3,4-dimethoxyphenyl)ethylazaniumyl]propanoate
SMILESCOc1ccc(CC[NH2+]CCC(=O)[O-])cc1OC
InChIInChI=1S/C13H19NO4/c1-17-11-4-3-10(9-12(11)18-2)5-7-14-8-6-13(15)16/h3-4,9,14H,5-8H2,1-2H3,(H,15,16)
InChIKeyOAMSOENGVPFFKL-UHFFFAOYSA-N
MW253.30 g/mol
LogP-1.05
Rot. Bonds8

About 3-[2-(3,4-dimethoxyphenyl)ethylazaniumyl]propanoate

3-[2-(3,4-dimethoxyphenyl)ethylazaniumyl]propanoate (PubChem CID 28830380) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 3-[2-(3,4-dimethoxyphenyl)ethylazaniumyl]propanoate.

Molecular Properties

Compound Name3-[2-(3,4-dimethoxyphenyl)ethylazaniumyl]propanoate
PubChem CID28830380
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name3-[2-(3,4-dimethoxyphenyl)ethylazaniumyl]propanoate
SMILESCOc1ccc(CC[NH2+]CCC(=O)[O-])cc1OC
InChIInChI=1S/C13H19NO4/c1-17-11-4-3-10(9-12(11)18-2)5-7-14-8-6-13(15)16/h3-4,9,14H,5-8H2,1-2H3,(H,15,16)
InChIKeyOAMSOENGVPFFKL-UHFFFAOYSA-N
XLogP-1.05
TPSA75.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 5-1.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(3,4-dimethoxyphenyl)-2-oxobutanoate
CID 18370867
3-(3,4-dimethoxyphenyl)propanamide;hydrochloride
CID 70371168
magnesium bis(3-(4-hydroxy-3-methoxyphenyl)propanoate)
CID 154644614
1-(3,4-dimethoxyphenyl)-4-methylpentan-3-one
CID 64503586
2-(3,4-dimethoxyphenyl)ethyl-[(3-nitrophenyl)methyl]azanium
CID 2168782
6-(3,4-dimethoxyphenyl)hexanoic acid
CID 4577343
3-[4-[2-(diethylazaniumyl)ethoxy]-3-methoxyphenyl]propanoate
CID 42233463
3-[4-(carboxymethoxy)-3-methoxyphenyl]propanoic acid
CID 121016138
3-(3,4-dimethoxyphenyl)-1-(2-hydroxy-4,5-dimethylphenyl)propan-1-one
CID 45278530
3-[2-(3,4-dimethoxyphenyl)ethylsulfanyl]propanoic acid
CID 94771142
3-(3,4-dimethoxyphenyl)-N-propan-2-ylpropanamide
CID 19220709
methyl 3-(3,4-dimethoxyphenyl)-2-oxopropanoate
CID 15852024

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4-dimethoxyphenyl)ethylazaniumyl]propanoate?
The IUPAC name of 3-[2-(3,4-dimethoxyphenyl)ethylazaniumyl]propanoate (CID 28830380) is 3-[2-(3,4-dimethoxyphenyl)ethylazaniumyl]propanoate.
What is the SMILES notation for 3-[2-(3,4-dimethoxyphenyl)ethylazaniumyl]propanoate?
The canonical SMILES for 3-[2-(3,4-dimethoxyphenyl)ethylazaniumyl]propanoate is COc1ccc(CC[NH2+]CCC(=O)[O-])cc1OC.
What is the InChIKey of 3-[2-(3,4-dimethoxyphenyl)ethylazaniumyl]propanoate?
The InChIKey is OAMSOENGVPFFKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-17-11-4-3-10(9-12(11)18-2)5-7-14-8-6-13(15)16/h3-4,9,14H,5-8H2,1-2H3,(H,15,16).
What are the key properties of 3-[2-(3,4-dimethoxyphenyl)ethylazaniumyl]propanoate?
3-[2-(3,4-dimethoxyphenyl)ethylazaniumyl]propanoate has a molecular weight of 253.30 g/mol, XLogP of -1.05, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-dimethoxyphenyl)ethylazaniumyl]propanoate is sourced from PubChem (CID 28830380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).