5-methoxy-2-[3-(methylamino)prop-1-enyl]benzoic acid

C12H15NO3 — CID 169474148

IUPAC5-methoxy-2-[3-(methylamino)prop-1-enyl]benzoic acid
SMILESCNCC=Cc1ccc(OC)cc1C(=O)O
InChIInChI=1S/C12H15NO3/c1-13-7-3-4-9-5-6-10(16-2)8-11(9)12(14)15/h3-6,8,13H,7H2,1-2H3,(H,14,15)
InChIKeyOCXKRMZQPLDWCS-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.63
Rot. Bonds5

About 5-methoxy-2-[3-(methylamino)prop-1-enyl]benzoic acid

5-methoxy-2-[3-(methylamino)prop-1-enyl]benzoic acid (PubChem CID 169474148) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 5-methoxy-2-[3-(methylamino)prop-1-enyl]benzoic acid.

Molecular Properties

Compound Name5-methoxy-2-[3-(methylamino)prop-1-enyl]benzoic acid
PubChem CID169474148
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name5-methoxy-2-[3-(methylamino)prop-1-enyl]benzoic acid
SMILESCNCC=Cc1ccc(OC)cc1C(=O)O
InChIInChI=1S/C12H15NO3/c1-13-7-3-4-9-5-6-10(16-2)8-11(9)12(14)15/h3-6,8,13H,7H2,1-2H3,(H,14,15)
InChIKeyOCXKRMZQPLDWCS-UHFFFAOYSA-N
XLogP1.63
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-methoxy-2-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid
CID 169472200
2-(4-azidobut-1-enyl)-5-methoxybenzoic acid
CID 170485850
4,5-difluoro-2-[3-(methylamino)prop-1-enyl]benzoic acid
CID 169474117
2-(3-hydroxyprop-1-enyl)-4-methoxybenzoic acid
CID 169453819
5-methoxy-2-(4-oxobut-1-enyl)benzohydrazide
CID 170482716
4,5-dimethoxy-2-[4-(methylamino)but-1-enyl]benzoic acid
CID 170496648
5-methoxy-2-[3-(7-methoxy-3,4,5,6-tetrahydro-2H-azepin-2-yl)prop-1-enyl]benzoic acid
CID 70287386
2,4-dihydroxy-5-[3-(methylamino)prop-1-enyl]benzoic acid
CID 169474071
4-methoxy-2-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid
CID 169472199
methyl (E)-3-(2-benzoyl-4-methoxyphenyl)prop-2-enoate
CID 122392377
N-[3-(2-formyl-4-methoxyphenyl)prop-2-enyl]acetamide
CID 169465711
methyl 3-bromo-4-[3-(methylamino)prop-1-enyl]benzoate
CID 169474662

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-[3-(methylamino)prop-1-enyl]benzoic acid?
The IUPAC name of 5-methoxy-2-[3-(methylamino)prop-1-enyl]benzoic acid (CID 169474148) is 5-methoxy-2-[3-(methylamino)prop-1-enyl]benzoic acid.
What is the SMILES notation for 5-methoxy-2-[3-(methylamino)prop-1-enyl]benzoic acid?
The canonical SMILES for 5-methoxy-2-[3-(methylamino)prop-1-enyl]benzoic acid is CNCC=Cc1ccc(OC)cc1C(=O)O.
What is the InChIKey of 5-methoxy-2-[3-(methylamino)prop-1-enyl]benzoic acid?
The InChIKey is OCXKRMZQPLDWCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-13-7-3-4-9-5-6-10(16-2)8-11(9)12(14)15/h3-6,8,13H,7H2,1-2H3,(H,14,15).
What are the key properties of 5-methoxy-2-[3-(methylamino)prop-1-enyl]benzoic acid?
5-methoxy-2-[3-(methylamino)prop-1-enyl]benzoic acid has a molecular weight of 221.26 g/mol, XLogP of 1.63, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-[3-(methylamino)prop-1-enyl]benzoic acid is sourced from PubChem (CID 169474148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).