3-[2-[bis(2-methylpropyl)amino]ethoxy]benzoic acid

C17H27NO3 — CID 22682901

IUPAC3-[2-[bis(2-methylpropyl)amino]ethoxy]benzoic acid
SMILESCC(C)CN(CCOc1cccc(C(=O)O)c1)CC(C)C
InChIInChI=1S/C17H27NO3/c1-13(2)11-18(12-14(3)4)8-9-21-16-7-5-6-15(10-16)17(19)20/h5-7,10,13-14H,8-9,11-12H2,1-4H3,(H,19,20)
InChIKeyCPNIASVWTFFIBH-UHFFFAOYSA-N
MW293.41 g/mol
LogP3.38
Rot. Bonds9

About 3-[2-[bis(2-methylpropyl)amino]ethoxy]benzoic acid

3-[2-[bis(2-methylpropyl)amino]ethoxy]benzoic acid (PubChem CID 22682901) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is 3-[2-[bis(2-methylpropyl)amino]ethoxy]benzoic acid.

Molecular Properties

Compound Name3-[2-[bis(2-methylpropyl)amino]ethoxy]benzoic acid
PubChem CID22682901
Molecular FormulaC17H27NO3
Molecular Weight293.41 g/mol
Exact Mass293.20
IUPAC Name3-[2-[bis(2-methylpropyl)amino]ethoxy]benzoic acid
SMILESCC(C)CN(CCOc1cccc(C(=O)O)c1)CC(C)C
InChIInChI=1S/C17H27NO3/c1-13(2)11-18(12-14(3)4)8-9-21-16-7-5-6-15(10-16)17(19)20/h5-7,10,13-14H,8-9,11-12H2,1-4H3,(H,19,20)
InChIKeyCPNIASVWTFFIBH-UHFFFAOYSA-N
XLogP3.38
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 ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-[bis[2-(3-carboxyphenoxy)ethyl]amino]ethoxy]benzoic acid
CID 86096219
3-[[bis(2-methylpropyl)amino]methoxy]benzoic acid
CID 22686852
3-[3-[methyl(2-methylpropyl)amino]propoxy]benzoic acid
CID 63069312
3-[2-[bis(2-methylpropyl)amino]ethoxy]benzenecarbothioamide
CID 61376930
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-[ethyl(2-methylbutyl)amino]propoxy]benzoic acid
CID 79482407
3-[3-(3-methylbutoxy)benzoyl]oxybenzoic acid
CID 54855119
3-[[bis(2-methoxyethyl)amino]methoxy]benzoic acid
CID 20989136
3-[3-[methyl(3-methylbutan-2-yl)amino]propoxy]benzoic acid
CID 63067760
3-[2-(2-methylpropylamino)ethoxy]benzoic acid
CID 103231029
3-[2-(5-methylhexan-2-ylamino)ethoxy]benzoic acid
CID 103252192

Frequently Asked Questions

What is the IUPAC name of 3-[2-[bis(2-methylpropyl)amino]ethoxy]benzoic acid?
The IUPAC name of 3-[2-[bis(2-methylpropyl)amino]ethoxy]benzoic acid (CID 22682901) is 3-[2-[bis(2-methylpropyl)amino]ethoxy]benzoic acid.
What is the SMILES notation for 3-[2-[bis(2-methylpropyl)amino]ethoxy]benzoic acid?
The canonical SMILES for 3-[2-[bis(2-methylpropyl)amino]ethoxy]benzoic acid is CC(C)CN(CCOc1cccc(C(=O)O)c1)CC(C)C.
What is the InChIKey of 3-[2-[bis(2-methylpropyl)amino]ethoxy]benzoic acid?
The InChIKey is CPNIASVWTFFIBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO3/c1-13(2)11-18(12-14(3)4)8-9-21-16-7-5-6-15(10-16)17(19)20/h5-7,10,13-14H,8-9,11-12H2,1-4H3,(H,19,20).
What are the key properties of 3-[2-[bis(2-methylpropyl)amino]ethoxy]benzoic acid?
3-[2-[bis(2-methylpropyl)amino]ethoxy]benzoic acid has a molecular weight of 293.41 g/mol, XLogP of 3.38, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[bis(2-methylpropyl)amino]ethoxy]benzoic acid is sourced from PubChem (CID 22682901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).