3-[3-[methyl(3-methylbutan-2-yl)amino]propoxy]benzoic acid

C16H25NO3 — CID 63067760

IUPAC3-[3-[methyl(3-methylbutan-2-yl)amino]propoxy]benzoic acid
SMILESCC(C)C(C)N(C)CCCOc1cccc(C(=O)O)c1
InChIInChI=1S/C16H25NO3/c1-12(2)13(3)17(4)9-6-10-20-15-8-5-7-14(11-15)16(18)19/h5,7-8,11-13H,6,9-10H2,1-4H3,(H,18,19)
InChIKeyBCAULJAOCPLWJA-UHFFFAOYSA-N
MW279.38 g/mol
LogP3.13
Rot. Bonds8

About 3-[3-[methyl(3-methylbutan-2-yl)amino]propoxy]benzoic acid

3-[3-[methyl(3-methylbutan-2-yl)amino]propoxy]benzoic acid (PubChem CID 63067760) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is 3-[3-[methyl(3-methylbutan-2-yl)amino]propoxy]benzoic acid.

Molecular Properties

Compound Name3-[3-[methyl(3-methylbutan-2-yl)amino]propoxy]benzoic acid
PubChem CID63067760
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Name3-[3-[methyl(3-methylbutan-2-yl)amino]propoxy]benzoic acid
SMILESCC(C)C(C)N(C)CCCOc1cccc(C(=O)O)c1
InChIInChI=1S/C16H25NO3/c1-12(2)13(3)17(4)9-6-10-20-15-8-5-7-14(11-15)16(18)19/h5,7-8,11-13H,6,9-10H2,1-4H3,(H,18,19)
InChIKeyBCAULJAOCPLWJA-UHFFFAOYSA-N
XLogP3.13
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 53.13
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-[methyl(2-methylpropyl)amino]propoxy]benzoic acid
CID 63069312
3-[2-[butan-2-yl(methyl)amino]ethoxy]benzoic acid
CID 43532634
3-[2-[1-hydroxypropan-2-yl(methyl)amino]ethoxy]benzoic acid
CID 113426090
3-[3-[2-hydroxyethyl(methyl)amino]propoxy]benzoic acid
CID 20987555
4-[2-[methyl(3-methylbutan-2-yl)amino]ethoxy]benzoic acid
CID 43570292
3-[2-[bis(2-methylpropyl)amino]ethoxy]benzoic acid
CID 22682901
3-[2-[bis[2-(3-carboxyphenoxy)ethyl]amino]ethoxy]benzoic acid
CID 86096219
3-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propoxy]benzoic acid
CID 166174882
3-[4-(4-propan-2-ylphenoxy)butoxy]benzoic acid
CID 82097997
3-[3-[ethyl(2-methylbutyl)amino]propoxy]benzoic acid
CID 79482407
3-[3-[cyclobutylmethyl(methyl)amino]propoxy]benzoic acid
CID 63073190
3-[3-[2-[methyl(3-methylbutan-2-yl)amino]ethoxy]phenyl]prop-2-enoic acid
CID 76908294

Frequently Asked Questions

What is the IUPAC name of 3-[3-[methyl(3-methylbutan-2-yl)amino]propoxy]benzoic acid?
The IUPAC name of 3-[3-[methyl(3-methylbutan-2-yl)amino]propoxy]benzoic acid (CID 63067760) is 3-[3-[methyl(3-methylbutan-2-yl)amino]propoxy]benzoic acid.
What is the SMILES notation for 3-[3-[methyl(3-methylbutan-2-yl)amino]propoxy]benzoic acid?
The canonical SMILES for 3-[3-[methyl(3-methylbutan-2-yl)amino]propoxy]benzoic acid is CC(C)C(C)N(C)CCCOc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[3-[methyl(3-methylbutan-2-yl)amino]propoxy]benzoic acid?
The InChIKey is BCAULJAOCPLWJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-12(2)13(3)17(4)9-6-10-20-15-8-5-7-14(11-15)16(18)19/h5,7-8,11-13H,6,9-10H2,1-4H3,(H,18,19).
What are the key properties of 3-[3-[methyl(3-methylbutan-2-yl)amino]propoxy]benzoic acid?
3-[3-[methyl(3-methylbutan-2-yl)amino]propoxy]benzoic acid has a molecular weight of 279.38 g/mol, XLogP of 3.13, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[methyl(3-methylbutan-2-yl)amino]propoxy]benzoic acid is sourced from PubChem (CID 63067760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).