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

C13H19NO3 — CID 115004273

IUPAC2-[3-[(dimethylamino)methyl]-5-methoxyphenyl]propanoic acid
SMILESCOc1cc(CN(C)C)cc(C(C)C(=O)O)c1
InChIInChI=1S/C13H19NO3/c1-9(13(15)16)11-5-10(8-14(2)3)6-12(7-11)17-4/h5-7,9H,8H2,1-4H3,(H,15,16)
InChIKeyQBGWBPUDYNCVLE-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.94
Rot. Bonds5

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

2-[3-[(dimethylamino)methyl]-5-methoxyphenyl]propanoic acid (PubChem CID 115004273) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 2-[3-[(dimethylamino)methyl]-5-methoxyphenyl]propanoic acid.

Molecular Properties

Compound Name2-[3-[(dimethylamino)methyl]-5-methoxyphenyl]propanoic acid
PubChem CID115004273
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name2-[3-[(dimethylamino)methyl]-5-methoxyphenyl]propanoic acid
SMILESCOc1cc(CN(C)C)cc(C(C)C(=O)O)c1
InChIInChI=1S/C13H19NO3/c1-9(13(15)16)11-5-10(8-14(2)3)6-12(7-11)17-4/h5-7,9H,8H2,1-4H3,(H,15,16)
InChIKeyQBGWBPUDYNCVLE-UHFFFAOYSA-N
XLogP1.94
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3,5-dimethoxyphenyl)methyl-methylamino]butanoic acid
CID 65068399
2-amino-2-[3-methoxy-5-(methoxymethyl)phenyl]acetic acid
CID 117323071
2-hydroxy-2-[3-methoxy-5-(3-oxopropyl)phenyl]acetic acid
CID 134657621
3-(3-amino-5-methoxyphenyl)-2-methylpropanoic acid
CID 84676800
2-(3,5-dimethoxyphenyl)-2-hydroxyacetic acid
CID 22346233
3-[3-[(dimethylamino)methyl]-5-methoxyphenyl]propan-1-amine
CID 96606230
2-[(3,5-dimethoxyphenyl)methylamino]propanoic acid
CID 54959230
N-benzhydryl-3-(3,5-dimethoxyphenyl)-N-methylpropanamide
CID 46546176
(2S)-2-[(1S)-1-(3,5-dimethoxyphenyl)ethyl]heptanoic acid
CID 125467434
potassium;hydride;2-(6-methoxynaphthalen-2-yl)propanoic acid
CID 174215246
(2R)-2-(7-methoxynaphthalen-2-yl)propanoic acid
CID 93477602
(2R)-3-(3-methoxyphenyl)-2-methylpropanoic acid
CID 42327175

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(dimethylamino)methyl]-5-methoxyphenyl]propanoic acid?
The IUPAC name of 2-[3-[(dimethylamino)methyl]-5-methoxyphenyl]propanoic acid (CID 115004273) is 2-[3-[(dimethylamino)methyl]-5-methoxyphenyl]propanoic acid.
What is the SMILES notation for 2-[3-[(dimethylamino)methyl]-5-methoxyphenyl]propanoic acid?
The canonical SMILES for 2-[3-[(dimethylamino)methyl]-5-methoxyphenyl]propanoic acid is COc1cc(CN(C)C)cc(C(C)C(=O)O)c1.
What is the InChIKey of 2-[3-[(dimethylamino)methyl]-5-methoxyphenyl]propanoic acid?
The InChIKey is QBGWBPUDYNCVLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-9(13(15)16)11-5-10(8-14(2)3)6-12(7-11)17-4/h5-7,9H,8H2,1-4H3,(H,15,16).
What are the key properties of 2-[3-[(dimethylamino)methyl]-5-methoxyphenyl]propanoic acid?
2-[3-[(dimethylamino)methyl]-5-methoxyphenyl]propanoic acid has a molecular weight of 237.30 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(dimethylamino)methyl]-5-methoxyphenyl]propanoic acid is sourced from PubChem (CID 115004273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).