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

C17H27NO3 — CID 63074029

IUPAC4-[3-[2-methylpropyl(propan-2-yl)amino]propoxy]benzoic acid
SMILESCC(C)CN(CCCOc1ccc(C(=O)O)cc1)C(C)C
InChIInChI=1S/C17H27NO3/c1-13(2)12-18(14(3)4)10-5-11-21-16-8-6-15(7-9-16)17(19)20/h6-9,13-14H,5,10-12H2,1-4H3,(H,19,20)
InChIKeyLHWCBPJDKLULRB-UHFFFAOYSA-N
MW293.41 g/mol
LogP3.52
Rot. Bonds9

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

4-[3-[2-methylpropyl(propan-2-yl)amino]propoxy]benzoic acid (PubChem CID 63074029) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is 4-[3-[2-methylpropyl(propan-2-yl)amino]propoxy]benzoic acid.

Molecular Properties

Compound Name4-[3-[2-methylpropyl(propan-2-yl)amino]propoxy]benzoic acid
PubChem CID63074029
Molecular FormulaC17H27NO3
Molecular Weight293.41 g/mol
Exact Mass293.20
IUPAC Name4-[3-[2-methylpropyl(propan-2-yl)amino]propoxy]benzoic acid
SMILESCC(C)CN(CCCOc1ccc(C(=O)O)cc1)C(C)C
InChIInChI=1S/C17H27NO3/c1-13(2)12-18(14(3)4)10-5-11-21-16-8-6-15(7-9-16)17(19)20/h6-9,13-14H,5,10-12H2,1-4H3,(H,19,20)
InChIKeyLHWCBPJDKLULRB-UHFFFAOYSA-N
XLogP3.52
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 53.52
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-[ethyl(propan-2-yl)amino]propoxy]benzoic acid
CID 63068770
4-(4-methylpentoxy)benzoic acid
CID 22645282
4-[2-[methyl(3-methylbutan-2-yl)amino]ethoxy]benzoic acid
CID 43570292
4-[3-[methyl(propyl)amino]propoxy]benzoic acid
CID 63069119
4-(3-hydroxypropoxy)benzoic acid
CID 13423286
4-[3-[methyl(2-methylsulfonylethyl)amino]propoxy]benzoic acid
CID 79844172
4-[3-[benzyl(methyl)amino]propoxy]benzoic acid
CID 20991269
4-(4-hydroxybutoxy)benzoic acid
CID 15218596
4-[(4R)-6-chloro-4-methylhexoxy]benzoic acid
CID 18634879
4-[(4S)-4-methylhexoxy]benzoic acid;hydrochloride
CID 67933335
3-[3-[methyl(2-methylpropyl)amino]propoxy]benzoic acid
CID 63069312
4-[3-[cyclohexyl(methyl)amino]propoxy]benzoic acid
CID 22681784

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-methylpropyl(propan-2-yl)amino]propoxy]benzoic acid?
The IUPAC name of 4-[3-[2-methylpropyl(propan-2-yl)amino]propoxy]benzoic acid (CID 63074029) is 4-[3-[2-methylpropyl(propan-2-yl)amino]propoxy]benzoic acid.
What is the SMILES notation for 4-[3-[2-methylpropyl(propan-2-yl)amino]propoxy]benzoic acid?
The canonical SMILES for 4-[3-[2-methylpropyl(propan-2-yl)amino]propoxy]benzoic acid is CC(C)CN(CCCOc1ccc(C(=O)O)cc1)C(C)C.
What is the InChIKey of 4-[3-[2-methylpropyl(propan-2-yl)amino]propoxy]benzoic acid?
The InChIKey is LHWCBPJDKLULRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO3/c1-13(2)12-18(14(3)4)10-5-11-21-16-8-6-15(7-9-16)17(19)20/h6-9,13-14H,5,10-12H2,1-4H3,(H,19,20).
What are the key properties of 4-[3-[2-methylpropyl(propan-2-yl)amino]propoxy]benzoic acid?
4-[3-[2-methylpropyl(propan-2-yl)amino]propoxy]benzoic acid has a molecular weight of 293.41 g/mol, XLogP of 3.52, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-methylpropyl(propan-2-yl)amino]propoxy]benzoic acid is sourced from PubChem (CID 63074029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).