2-[3-(dimethylamino)propoxy]-4-propoxybenzoic acid

C15H23NO4 — CID 114525459

IUPAC2-[3-(dimethylamino)propoxy]-4-propoxybenzoic acid
SMILESCCCOc1ccc(C(=O)O)c(OCCCN(C)C)c1
InChIInChI=1S/C15H23NO4/c1-4-9-19-12-6-7-13(15(17)18)14(11-12)20-10-5-8-16(2)3/h6-7,11H,4-5,8-10H2,1-3H3,(H,17,18)
InChIKeyJIWQAPOGIBZMLI-UHFFFAOYSA-N
MW281.35 g/mol
LogP2.50
Rot. Bonds9

About 2-[3-(dimethylamino)propoxy]-4-propoxybenzoic acid

2-[3-(dimethylamino)propoxy]-4-propoxybenzoic acid (PubChem CID 114525459) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is 2-[3-(dimethylamino)propoxy]-4-propoxybenzoic acid.

Molecular Properties

Compound Name2-[3-(dimethylamino)propoxy]-4-propoxybenzoic acid
PubChem CID114525459
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Name2-[3-(dimethylamino)propoxy]-4-propoxybenzoic acid
SMILESCCCOc1ccc(C(=O)O)c(OCCCN(C)C)c1
InChIInChI=1S/C15H23NO4/c1-4-9-19-12-6-7-13(15(17)18)14(11-12)20-10-5-8-16(2)3/h6-7,11H,4-5,8-10H2,1-3H3,(H,17,18)
InChIKeyJIWQAPOGIBZMLI-UHFFFAOYSA-N
XLogP2.50
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-decoxy-2-hexoxybenzoic acid
CID 141156533
4-[3-(dimethylamino)propoxy]-2-propoxyaniline
CID 63678219
2-[3-(dimethylamino)propoxy]-4-propoxybenzaldehyde
CID 114525440
2-propoxy-4-(trifluoromethoxy)benzoic acid
CID 170681921
2-cyclopentyloxy-4-propoxybenzoic acid
CID 43472393
4-propoxy-2-(2-pyrazol-1-ylethoxy)benzoic acid
CID 61491942
3-[2-(2-aminoethyl)-5-propoxyphenoxy]-N,N-dimethylpropan-1-amine
CID 114526282
2-but-3-enoxy-4-octoxybenzoic acid
CID 19426217
2-methoxy-5-propoxybenzoic acid
CID 82265622
2-pentoxyterephthalic acid
CID 86182031
2-butoxy-4-hydroxybenzoic acid
CID 70316659
2-amino-5-propoxybenzoic acid
CID 12719187

Frequently Asked Questions

What is the IUPAC name of 2-[3-(dimethylamino)propoxy]-4-propoxybenzoic acid?
The IUPAC name of 2-[3-(dimethylamino)propoxy]-4-propoxybenzoic acid (CID 114525459) is 2-[3-(dimethylamino)propoxy]-4-propoxybenzoic acid.
What is the SMILES notation for 2-[3-(dimethylamino)propoxy]-4-propoxybenzoic acid?
The canonical SMILES for 2-[3-(dimethylamino)propoxy]-4-propoxybenzoic acid is CCCOc1ccc(C(=O)O)c(OCCCN(C)C)c1.
What is the InChIKey of 2-[3-(dimethylamino)propoxy]-4-propoxybenzoic acid?
The InChIKey is JIWQAPOGIBZMLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4/c1-4-9-19-12-6-7-13(15(17)18)14(11-12)20-10-5-8-16(2)3/h6-7,11H,4-5,8-10H2,1-3H3,(H,17,18).
What are the key properties of 2-[3-(dimethylamino)propoxy]-4-propoxybenzoic acid?
2-[3-(dimethylamino)propoxy]-4-propoxybenzoic acid has a molecular weight of 281.35 g/mol, XLogP of 2.50, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dimethylamino)propoxy]-4-propoxybenzoic acid is sourced from PubChem (CID 114525459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).