3-[3-(2,2-dimethylmorpholin-4-yl)propoxy]benzoic acid

C16H23NO4 — CID 63068123

IUPAC3-[3-(2,2-dimethylmorpholin-4-yl)propoxy]benzoic acid
SMILESCC1(C)CN(CCCOc2cccc(C(=O)O)c2)CCO1
InChIInChI=1S/C16H23NO4/c1-16(2)12-17(8-10-21-16)7-4-9-20-14-6-3-5-13(11-14)15(18)19/h3,5-6,11H,4,7-10,12H2,1-2H3,(H,18,19)
InChIKeyRCOABSJZGDLEOQ-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.26
Rot. Bonds6

About 3-[3-(2,2-dimethylmorpholin-4-yl)propoxy]benzoic acid

3-[3-(2,2-dimethylmorpholin-4-yl)propoxy]benzoic acid (PubChem CID 63068123) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 3-[3-(2,2-dimethylmorpholin-4-yl)propoxy]benzoic acid.

Molecular Properties

Compound Name3-[3-(2,2-dimethylmorpholin-4-yl)propoxy]benzoic acid
PubChem CID63068123
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name3-[3-(2,2-dimethylmorpholin-4-yl)propoxy]benzoic acid
SMILESCC1(C)CN(CCCOc2cccc(C(=O)O)c2)CCO1
InChIInChI=1S/C16H23NO4/c1-16(2)12-17(8-10-21-16)7-4-9-20-14-6-3-5-13(11-14)15(18)19/h3,5-6,11H,4,7-10,12H2,1-2H3,(H,18,19)
InChIKeyRCOABSJZGDLEOQ-UHFFFAOYSA-N
XLogP2.26
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(2,2-dimethylmorpholin-4-yl)ethoxy]benzoic acid
CID 43593001
4-[2-(2,2-dimethylmorpholin-4-yl)ethoxy]benzoic acid
CID 43592997
3-[3-(1,4-oxazepan-4-yl)propoxy]benzoic acid
CID 63075111
4-[3-(2,2-dimethylmorpholin-4-yl)propoxy]aniline
CID 43592366
1-[3-[2-(2,2-dimethylmorpholin-4-yl)ethoxy]phenyl]-N-methylmethanamine
CID 62432960
2-[2-(2,2-dimethylmorpholin-4-yl)ethoxy]benzoic acid
CID 43592998
(3,4-diaminophenyl)-[3-(4-morpholin-4-ylbutoxy)phenyl]methanone
CID 21451803
3-[2-(azocan-1-yl)ethoxy]benzoic acid
CID 43532593
3-[2-(3,4-dimethylpyrrolidin-1-yl)ethoxy]benzoic acid
CID 79188544
4-(2,2-dimethylmorpholin-4-yl)butanoic acid
CID 43593005
3-[2-(3,5-dioxopiperazin-1-yl)ethoxy]benzoic acid
CID 66085716
3-[2-(4-ethyl-4-hydroxypiperidin-1-yl)ethoxy]benzoic acid
CID 136550595

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,2-dimethylmorpholin-4-yl)propoxy]benzoic acid?
The IUPAC name of 3-[3-(2,2-dimethylmorpholin-4-yl)propoxy]benzoic acid (CID 63068123) is 3-[3-(2,2-dimethylmorpholin-4-yl)propoxy]benzoic acid.
What is the SMILES notation for 3-[3-(2,2-dimethylmorpholin-4-yl)propoxy]benzoic acid?
The canonical SMILES for 3-[3-(2,2-dimethylmorpholin-4-yl)propoxy]benzoic acid is CC1(C)CN(CCCOc2cccc(C(=O)O)c2)CCO1.
What is the InChIKey of 3-[3-(2,2-dimethylmorpholin-4-yl)propoxy]benzoic acid?
The InChIKey is RCOABSJZGDLEOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-16(2)12-17(8-10-21-16)7-4-9-20-14-6-3-5-13(11-14)15(18)19/h3,5-6,11H,4,7-10,12H2,1-2H3,(H,18,19).
What are the key properties of 3-[3-(2,2-dimethylmorpholin-4-yl)propoxy]benzoic acid?
3-[3-(2,2-dimethylmorpholin-4-yl)propoxy]benzoic acid has a molecular weight of 293.36 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,2-dimethylmorpholin-4-yl)propoxy]benzoic acid is sourced from PubChem (CID 63068123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).