3-[2-(dimethylamino)-5-methoxyphenyl]-2-methylpropanoic acid

C13H19NO3 — CID 117346912

IUPAC3-[2-(dimethylamino)-5-methoxyphenyl]-2-methylpropanoic acid
SMILESCOc1ccc(N(C)C)c(CC(C)C(=O)O)c1
InChIInChI=1S/C13H19NO3/c1-9(13(15)16)7-10-8-11(17-4)5-6-12(10)14(2)3/h5-6,8-9H,7H2,1-4H3,(H,15,16)
InChIKeyLWTJUIAWEKLXQH-UHFFFAOYSA-N
MW237.30 g/mol
LogP2.02
Rot. Bonds5

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

3-[2-(dimethylamino)-5-methoxyphenyl]-2-methylpropanoic acid (PubChem CID 117346912) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 3-[2-(dimethylamino)-5-methoxyphenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[2-(dimethylamino)-5-methoxyphenyl]-2-methylpropanoic acid
PubChem CID117346912
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name3-[2-(dimethylamino)-5-methoxyphenyl]-2-methylpropanoic acid
SMILESCOc1ccc(N(C)C)c(CC(C)C(=O)O)c1
InChIInChI=1S/C13H19NO3/c1-9(13(15)16)7-10-8-11(17-4)5-6-12(10)14(2)3/h5-6,8-9H,7H2,1-4H3,(H,15,16)
InChIKeyLWTJUIAWEKLXQH-UHFFFAOYSA-N
XLogP2.02
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 ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3-[2-(dimethylamino)-5-methoxyphenyl]propanoic acid
CID 117319605
3-(4-methoxyphenyl)-2-methylpropanoic acid
CID 10535804
3-(2,5-dimethoxy-3-methylphenyl)-2-methylpropanoic acid
CID 117349142
(2R)-3-(3-methoxyphenyl)-2-methylpropanoic acid
CID 42327175
3-(6-methoxy-1-propan-2-ylindol-3-yl)-2-methylpropanoic acid
CID 117122358
4-(2-bromo-5-methoxyphenyl)-2-methylbutanoic acid
CID 81008924
3-(7-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)-2-methylpropanoic acid
CID 117383596
bicyclo[2.2.0]hexa-1,3,5-triene;3-(4-methoxyphenyl)-2-methylpropanoic acid
CID 175236429
3-[3-(2,5-dimethoxyphenyl)propanoyl-methylamino]-2-methylpropanoic acid
CID 119228673
3-[1-(2,5-dimethoxyphenyl)propan-2-yl-methylamino]propanoic acid
CID 84751636
3-(2-methoxy-4-methylphenyl)-2-methylpropanoic acid
CID 82611587
2-[(2-chloro-5-methoxyphenyl)methyl]propanedioic acid
CID 67770104

Frequently Asked Questions

What is the IUPAC name of 3-[2-(dimethylamino)-5-methoxyphenyl]-2-methylpropanoic acid?
The IUPAC name of 3-[2-(dimethylamino)-5-methoxyphenyl]-2-methylpropanoic acid (CID 117346912) is 3-[2-(dimethylamino)-5-methoxyphenyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[2-(dimethylamino)-5-methoxyphenyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[2-(dimethylamino)-5-methoxyphenyl]-2-methylpropanoic acid is COc1ccc(N(C)C)c(CC(C)C(=O)O)c1.
What is the InChIKey of 3-[2-(dimethylamino)-5-methoxyphenyl]-2-methylpropanoic acid?
The InChIKey is LWTJUIAWEKLXQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-9(13(15)16)7-10-8-11(17-4)5-6-12(10)14(2)3/h5-6,8-9H,7H2,1-4H3,(H,15,16).
What are the key properties of 3-[2-(dimethylamino)-5-methoxyphenyl]-2-methylpropanoic acid?
3-[2-(dimethylamino)-5-methoxyphenyl]-2-methylpropanoic acid has a molecular weight of 237.30 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(dimethylamino)-5-methoxyphenyl]-2-methylpropanoic acid is sourced from PubChem (CID 117346912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).