3-[3-[cyclobutylmethyl(methyl)amino]propoxy]benzoic acid

C16H23NO3 — CID 63073190

IUPAC3-[3-[cyclobutylmethyl(methyl)amino]propoxy]benzoic acid
SMILESCN(CCCOc1cccc(C(=O)O)c1)CC1CCC1
InChIInChI=1S/C16H23NO3/c1-17(12-13-5-2-6-13)9-4-10-20-15-8-3-7-14(11-15)16(18)19/h3,7-8,11,13H,2,4-6,9-10,12H2,1H3,(H,18,19)
InChIKeyQZIYLWCPJMLKCT-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.89
Rot. Bonds8

About 3-[3-[cyclobutylmethyl(methyl)amino]propoxy]benzoic acid

3-[3-[cyclobutylmethyl(methyl)amino]propoxy]benzoic acid (PubChem CID 63073190) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 3-[3-[cyclobutylmethyl(methyl)amino]propoxy]benzoic acid.

Molecular Properties

Compound Name3-[3-[cyclobutylmethyl(methyl)amino]propoxy]benzoic acid
PubChem CID63073190
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name3-[3-[cyclobutylmethyl(methyl)amino]propoxy]benzoic acid
SMILESCN(CCCOc1cccc(C(=O)O)c1)CC1CCC1
InChIInChI=1S/C16H23NO3/c1-17(12-13-5-2-6-13)9-4-10-20-15-8-3-7-14(11-15)16(18)19/h3,7-8,11,13H,2,4-6,9-10,12H2,1H3,(H,18,19)
InChIKeyQZIYLWCPJMLKCT-UHFFFAOYSA-N
XLogP2.89
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.89
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

3-[3-[2-hydroxyethyl(methyl)amino]propoxy]benzoic acid
CID 20987555
3-[2-[cyclohexyl(methyl)amino]ethoxy]benzoic acid
CID 22680674
3-[2-[cyclopentylmethyl(methyl)amino]ethoxy]benzohydrazide
CID 63657559
3-[3-[cyclopentyl(ethyl)amino]propoxy]benzoic acid
CID 63066891
3-[3-[methyl(2-methylpropyl)amino]propoxy]benzoic acid
CID 63069312
4-[2-[cyclopentylmethyl(methyl)amino]ethoxy]benzoic acid
CID 63630897
3-[2-[cyclobutyl(3-hydroxypropyl)amino]ethoxy]benzoic acid
CID 102863854
3-[2-[cyclopropylmethyl(methyl)amino]ethoxy]benzenecarbothioamide
CID 54884258
3-[3-(cyclopropylmethoxy)propoxy]benzoic acid
CID 55180706
3-[3-[methyl(3-methylbutan-2-yl)amino]propoxy]benzoic acid
CID 63067760
3-(cyclooctylmethoxy)benzoic acid
CID 58347494
3-[[butyl(methyl)amino]methoxy]benzoic acid
CID 22684745

Frequently Asked Questions

What is the IUPAC name of 3-[3-[cyclobutylmethyl(methyl)amino]propoxy]benzoic acid?
The IUPAC name of 3-[3-[cyclobutylmethyl(methyl)amino]propoxy]benzoic acid (CID 63073190) is 3-[3-[cyclobutylmethyl(methyl)amino]propoxy]benzoic acid.
What is the SMILES notation for 3-[3-[cyclobutylmethyl(methyl)amino]propoxy]benzoic acid?
The canonical SMILES for 3-[3-[cyclobutylmethyl(methyl)amino]propoxy]benzoic acid is CN(CCCOc1cccc(C(=O)O)c1)CC1CCC1.
What is the InChIKey of 3-[3-[cyclobutylmethyl(methyl)amino]propoxy]benzoic acid?
The InChIKey is QZIYLWCPJMLKCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-17(12-13-5-2-6-13)9-4-10-20-15-8-3-7-14(11-15)16(18)19/h3,7-8,11,13H,2,4-6,9-10,12H2,1H3,(H,18,19).
What are the key properties of 3-[3-[cyclobutylmethyl(methyl)amino]propoxy]benzoic acid?
3-[3-[cyclobutylmethyl(methyl)amino]propoxy]benzoic acid has a molecular weight of 277.36 g/mol, XLogP of 2.89, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[cyclobutylmethyl(methyl)amino]propoxy]benzoic acid is sourced from PubChem (CID 63073190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).