3-(dimethylamino)-4-(pyrrolidin-2-ylmethoxy)benzoic acid

C14H20N2O3 — CID 141036407

IUPAC3-(dimethylamino)-4-(pyrrolidin-2-ylmethoxy)benzoic acid
SMILESCN(C)c1cc(C(=O)O)ccc1OCC1CCCN1
InChIInChI=1S/C14H20N2O3/c1-16(2)12-8-10(14(17)18)5-6-13(12)19-9-11-4-3-7-15-11/h5-6,8,11,15H,3-4,7,9H2,1-2H3,(H,17,18)
InChIKeyZQZSNERQOZZGAT-UHFFFAOYSA-N
MW264.32 g/mol
LogP1.58
Rot. Bonds5

About 3-(dimethylamino)-4-(pyrrolidin-2-ylmethoxy)benzoic acid

3-(dimethylamino)-4-(pyrrolidin-2-ylmethoxy)benzoic acid (PubChem CID 141036407) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is 3-(dimethylamino)-4-(pyrrolidin-2-ylmethoxy)benzoic acid.

Molecular Properties

Compound Name3-(dimethylamino)-4-(pyrrolidin-2-ylmethoxy)benzoic acid
PubChem CID141036407
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name3-(dimethylamino)-4-(pyrrolidin-2-ylmethoxy)benzoic acid
SMILESCN(C)c1cc(C(=O)O)ccc1OCC1CCCN1
InChIInChI=1S/C14H20N2O3/c1-16(2)12-8-10(14(17)18)5-6-13(12)19-9-11-4-3-7-15-11/h5-6,8,11,15H,3-4,7,9H2,1-2H3,(H,17,18)
InChIKeyZQZSNERQOZZGAT-UHFFFAOYSA-N
XLogP1.58
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-fluoro-4-(piperidin-2-ylmethoxy)benzamide
CID 62349426
3-(dimethylamino)-4-methoxybenzoic acid;hydrochloride
CID 53429691
(2R)-2-[(5-fluoro-2-methoxyphenoxy)methyl]pyrrolidine
CID 67315733
1-[4-[4-[[(2R)-pyrrolidin-2-yl]methoxy]phenoxy]phenyl]ethanone;hydrochloride
CID 68998757
N-cyclopropyl-4-[[(2S)-pyrrolidin-2-yl]methoxy]benzamide
CID 95169854
4-methoxy-3-(piperidin-3-ylmethoxy)benzoic acid
CID 117053837
3-(dimethylsulfamoyl)-4-methoxy-N-(pyrrolidin-2-ylmethyl)benzamide;hydrochloride
CID 119512431
N-[3-(pyrrolidin-2-ylmethoxy)-4-(trifluoromethyl)phenyl]acetamide
CID 69016004
3,4-bis(cyclopropylmethoxy)benzoic acid
CID 102594223
2-[[4-ethyl-2-(1-phenylethenyl)phenoxy]methyl]pyrrolidine
CID 70011661
4-methoxy-3-(piperidin-4-ylmethoxy)benzoic acid
CID 117053831
3-methoxy-4-(piperidin-4-ylmethoxy)benzoic acid
CID 117053439

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-4-(pyrrolidin-2-ylmethoxy)benzoic acid?
The IUPAC name of 3-(dimethylamino)-4-(pyrrolidin-2-ylmethoxy)benzoic acid (CID 141036407) is 3-(dimethylamino)-4-(pyrrolidin-2-ylmethoxy)benzoic acid.
What is the SMILES notation for 3-(dimethylamino)-4-(pyrrolidin-2-ylmethoxy)benzoic acid?
The canonical SMILES for 3-(dimethylamino)-4-(pyrrolidin-2-ylmethoxy)benzoic acid is CN(C)c1cc(C(=O)O)ccc1OCC1CCCN1.
What is the InChIKey of 3-(dimethylamino)-4-(pyrrolidin-2-ylmethoxy)benzoic acid?
The InChIKey is ZQZSNERQOZZGAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-16(2)12-8-10(14(17)18)5-6-13(12)19-9-11-4-3-7-15-11/h5-6,8,11,15H,3-4,7,9H2,1-2H3,(H,17,18).
What are the key properties of 3-(dimethylamino)-4-(pyrrolidin-2-ylmethoxy)benzoic acid?
3-(dimethylamino)-4-(pyrrolidin-2-ylmethoxy)benzoic acid has a molecular weight of 264.32 g/mol, XLogP of 1.58, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-4-(pyrrolidin-2-ylmethoxy)benzoic acid is sourced from PubChem (CID 141036407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).