3,5-dimethoxy-4-[3-(methylamino)prop-1-enyl]benzoic acid

C13H17NO4 — CID 169474463

IUPAC3,5-dimethoxy-4-[3-(methylamino)prop-1-enyl]benzoic acid
SMILESCNCC=Cc1c(OC)cc(C(=O)O)cc1OC
InChIInChI=1S/C13H17NO4/c1-14-6-4-5-10-11(17-2)7-9(13(15)16)8-12(10)18-3/h4-5,7-8,14H,6H2,1-3H3,(H,15,16)
InChIKeyXIULRFJIKPOGIS-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.63
Rot. Bonds6

About 3,5-dimethoxy-4-[3-(methylamino)prop-1-enyl]benzoic acid

3,5-dimethoxy-4-[3-(methylamino)prop-1-enyl]benzoic acid (PubChem CID 169474463) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 3,5-dimethoxy-4-[3-(methylamino)prop-1-enyl]benzoic acid.

Molecular Properties

Compound Name3,5-dimethoxy-4-[3-(methylamino)prop-1-enyl]benzoic acid
PubChem CID169474463
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name3,5-dimethoxy-4-[3-(methylamino)prop-1-enyl]benzoic acid
SMILESCNCC=Cc1c(OC)cc(C(=O)O)cc1OC
InChIInChI=1S/C13H17NO4/c1-14-6-4-5-10-11(17-2)7-9(13(15)16)8-12(10)18-3/h4-5,7-8,14H,6H2,1-3H3,(H,15,16)
InChIKeyXIULRFJIKPOGIS-UHFFFAOYSA-N
XLogP1.63
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-carboxyprop-1-enyl)-3,5-dimethoxybenzoic acid
CID 170484443
3-methoxy-5-methyl-4-[(Z)-prop-1-enyl]benzoic acid
CID 126606923
4-(ethylamino)-3,5-dimethoxybenzoic acid
CID 21280955
4-carboxy-2,6-dimethoxyphenolate
CID 54694262
4-hydroxy-3,5-dimethoxybenzoic acid;hydrochloride
CID 162316978
5-methoxy-2-[3-(methylamino)prop-1-enyl]benzoic acid
CID 169474148
4-methoxy-3-[[(E)-3-phenylprop-2-enyl]amino]benzoic acid
CID 17058701
(1E,6E)-1,7-bis(2,4,6-trimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 155805094
3,4-dimethoxy-5-[(2-methoxyacetyl)amino]benzoic acid
CID 119214277
2-hydroxy-3-methoxy-5-[3-(methylamino)prop-1-enyl]benzaldehyde
CID 169474143
3-(3-hydroxyprop-1-enyl)-4-methoxybenzoic acid
CID 169453813
4-(2-ethylsulfonylethoxy)-3,5-dimethoxybenzoic acid
CID 43807853

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethoxy-4-[3-(methylamino)prop-1-enyl]benzoic acid?
The IUPAC name of 3,5-dimethoxy-4-[3-(methylamino)prop-1-enyl]benzoic acid (CID 169474463) is 3,5-dimethoxy-4-[3-(methylamino)prop-1-enyl]benzoic acid.
What is the SMILES notation for 3,5-dimethoxy-4-[3-(methylamino)prop-1-enyl]benzoic acid?
The canonical SMILES for 3,5-dimethoxy-4-[3-(methylamino)prop-1-enyl]benzoic acid is CNCC=Cc1c(OC)cc(C(=O)O)cc1OC.
What is the InChIKey of 3,5-dimethoxy-4-[3-(methylamino)prop-1-enyl]benzoic acid?
The InChIKey is XIULRFJIKPOGIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-14-6-4-5-10-11(17-2)7-9(13(15)16)8-12(10)18-3/h4-5,7-8,14H,6H2,1-3H3,(H,15,16).
What are the key properties of 3,5-dimethoxy-4-[3-(methylamino)prop-1-enyl]benzoic acid?
3,5-dimethoxy-4-[3-(methylamino)prop-1-enyl]benzoic acid has a molecular weight of 251.28 g/mol, XLogP of 1.63, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethoxy-4-[3-(methylamino)prop-1-enyl]benzoic acid is sourced from PubChem (CID 169474463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).