3-[(3,4-dimethoxy-2-pyridinyl)methyl-ethylamino]propanoic acid

C13H20N2O4 — CID 103173485

IUPAC3-[(3,4-dimethoxy-2-pyridinyl)methyl-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)Cc1nccc(OC)c1OC
InChIInChI=1S/C13H20N2O4/c1-4-15(8-6-12(16)17)9-10-13(19-3)11(18-2)5-7-14-10/h5,7H,4,6,8-9H2,1-3H3,(H,16,17)
InChIKeyJVQVEZGBCSYUNC-UHFFFAOYSA-N
MW268.31 g/mol
LogP1.40
Rot. Bonds8

About 3-[(3,4-dimethoxy-2-pyridinyl)methyl-ethylamino]propanoic acid

3-[(3,4-dimethoxy-2-pyridinyl)methyl-ethylamino]propanoic acid (PubChem CID 103173485) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is 3-[(3,4-dimethoxy-2-pyridinyl)methyl-ethylamino]propanoic acid.

Molecular Properties

Compound Name3-[(3,4-dimethoxy-2-pyridinyl)methyl-ethylamino]propanoic acid
PubChem CID103173485
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Name3-[(3,4-dimethoxy-2-pyridinyl)methyl-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)Cc1nccc(OC)c1OC
InChIInChI=1S/C13H20N2O4/c1-4-15(8-6-12(16)17)9-10-13(19-3)11(18-2)5-7-14-10/h5,7H,4,6,8-9H2,1-3H3,(H,16,17)
InChIKeyJVQVEZGBCSYUNC-UHFFFAOYSA-N
XLogP1.40
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N'-[(3,4-dimethoxy-2-pyridinyl)methyl]-N'-ethyl-N-propan-2-ylethane-1,2-diamine
CID 103173261
1-[(3,4-dimethoxy-2-pyridinyl)methyl-ethylamino]-2-methylpropan-2-ol
CID 103173833
N'-[(3,4-dimethoxy-2-pyridinyl)methyl]-N'-ethyl-2-methylpropane-1,3-diamine
CID 103172082
3-[ethyl(pyrimidin-2-ylmethyl)amino]propanoic acid
CID 55209592
N-(2-chloroethyl)-N-[(3,4-dimethoxy-2-pyridinyl)methyl]butan-1-amine
CID 103173931
3-[(5-chloro-2-methoxyphenyl)methyl-ethylamino]propanoic acid
CID 61010059
3-[ethyl-[(4-methoxy-3-methylphenyl)methyl]amino]propanoic acid
CID 65062420
3-[ethyl(pyridin-2-ylmethyl)amino]propanoic acid
CID 61010631
N'-[(3,4-dimethoxy-2-pyridinyl)methyl]-N-(2-methoxyethyl)-N'-methylethane-1,2-diamine
CID 103173267
2-N-[(3,4-dimethoxy-2-pyridinyl)methyl]-2-N-ethyl-2-methylbutane-1,2-diamine
CID 103172092
1-N-[(3,4-dimethoxy-2-pyridinyl)methyl]-1-N-methylbutane-1,3-diamine
CID 103174073
3-[(3,4-dimethoxy-2-pyridinyl)methyl-propan-2-ylamino]propan-1-ol
CID 103173812

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dimethoxy-2-pyridinyl)methyl-ethylamino]propanoic acid?
The IUPAC name of 3-[(3,4-dimethoxy-2-pyridinyl)methyl-ethylamino]propanoic acid (CID 103173485) is 3-[(3,4-dimethoxy-2-pyridinyl)methyl-ethylamino]propanoic acid.
What is the SMILES notation for 3-[(3,4-dimethoxy-2-pyridinyl)methyl-ethylamino]propanoic acid?
The canonical SMILES for 3-[(3,4-dimethoxy-2-pyridinyl)methyl-ethylamino]propanoic acid is CCN(CCC(=O)O)Cc1nccc(OC)c1OC.
What is the InChIKey of 3-[(3,4-dimethoxy-2-pyridinyl)methyl-ethylamino]propanoic acid?
The InChIKey is JVQVEZGBCSYUNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4/c1-4-15(8-6-12(16)17)9-10-13(19-3)11(18-2)5-7-14-10/h5,7H,4,6,8-9H2,1-3H3,(H,16,17).
What are the key properties of 3-[(3,4-dimethoxy-2-pyridinyl)methyl-ethylamino]propanoic acid?
3-[(3,4-dimethoxy-2-pyridinyl)methyl-ethylamino]propanoic acid has a molecular weight of 268.31 g/mol, XLogP of 1.40, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dimethoxy-2-pyridinyl)methyl-ethylamino]propanoic acid is sourced from PubChem (CID 103173485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).