4-[3-[ethyl(propan-2-yl)amino]propoxy]benzoic acid

C15H23NO3 — CID 63068770

IUPAC4-[3-[ethyl(propan-2-yl)amino]propoxy]benzoic acid
SMILESCCN(CCCOc1ccc(C(=O)O)cc1)C(C)C
InChIInChI=1S/C15H23NO3/c1-4-16(12(2)3)10-5-11-19-14-8-6-13(7-9-14)15(17)18/h6-9,12H,4-5,10-11H2,1-3H3,(H,17,18)
InChIKeyGTRQBUBUORSUDF-UHFFFAOYSA-N
MW265.35 g/mol
LogP2.88
Rot. Bonds8

About 4-[3-[ethyl(propan-2-yl)amino]propoxy]benzoic acid

4-[3-[ethyl(propan-2-yl)amino]propoxy]benzoic acid (PubChem CID 63068770) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is 4-[3-[ethyl(propan-2-yl)amino]propoxy]benzoic acid.

Molecular Properties

Compound Name4-[3-[ethyl(propan-2-yl)amino]propoxy]benzoic acid
PubChem CID63068770
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Name4-[3-[ethyl(propan-2-yl)amino]propoxy]benzoic acid
SMILESCCN(CCCOc1ccc(C(=O)O)cc1)C(C)C
InChIInChI=1S/C15H23NO3/c1-4-16(12(2)3)10-5-11-19-14-8-6-13(7-9-14)15(17)18/h6-9,12H,4-5,10-11H2,1-3H3,(H,17,18)
InChIKeyGTRQBUBUORSUDF-UHFFFAOYSA-N
XLogP2.88
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[2-methylpropyl(propan-2-yl)amino]propoxy]benzoic acid
CID 63074029
4-[3-[methyl(propyl)amino]propoxy]benzoic acid
CID 63069119
N-ethyl-6-phenoxy-N-propan-2-ylhexan-1-amine
CID 141046918
4-(4-methylpentoxy)benzoic acid
CID 22645282
4-[(4S)-4-methylhexoxy]benzoic acid;hydrochloride
CID 67933335
4-[2-[methyl(3-methylbutan-2-yl)amino]ethoxy]benzoic acid
CID 43570292
4-(3-hydroxypropoxy)benzoic acid
CID 13423286
4-[2-(4-fluorophenoxy)ethyl-propan-2-ylamino]butanoic acid
CID 60833954
4-[3-[methyl(2-methylsulfonylethyl)amino]propoxy]benzoic acid
CID 79844172
4-butoxy-N-(3-hydroxypropyl)-N-propan-2-ylbenzamide
CID 61040169
4-[2-(4-methylphenoxy)ethyl-propan-2-ylamino]butanoic acid
CID 60833789
4-[3-[(2-methylpropan-2-yl)oxy]propoxy]benzoic acid
CID 55179745

Frequently Asked Questions

What is the IUPAC name of 4-[3-[ethyl(propan-2-yl)amino]propoxy]benzoic acid?
The IUPAC name of 4-[3-[ethyl(propan-2-yl)amino]propoxy]benzoic acid (CID 63068770) is 4-[3-[ethyl(propan-2-yl)amino]propoxy]benzoic acid.
What is the SMILES notation for 4-[3-[ethyl(propan-2-yl)amino]propoxy]benzoic acid?
The canonical SMILES for 4-[3-[ethyl(propan-2-yl)amino]propoxy]benzoic acid is CCN(CCCOc1ccc(C(=O)O)cc1)C(C)C.
What is the InChIKey of 4-[3-[ethyl(propan-2-yl)amino]propoxy]benzoic acid?
The InChIKey is GTRQBUBUORSUDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3/c1-4-16(12(2)3)10-5-11-19-14-8-6-13(7-9-14)15(17)18/h6-9,12H,4-5,10-11H2,1-3H3,(H,17,18).
What are the key properties of 4-[3-[ethyl(propan-2-yl)amino]propoxy]benzoic acid?
4-[3-[ethyl(propan-2-yl)amino]propoxy]benzoic acid has a molecular weight of 265.35 g/mol, XLogP of 2.88, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[ethyl(propan-2-yl)amino]propoxy]benzoic acid is sourced from PubChem (CID 63068770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).