4-[(3-hydroxyazetidin-3-yl)methyl-methylamino]benzoic acid

C12H16N2O3 — CID 67370931

IUPAC4-[(3-hydroxyazetidin-3-yl)methyl-methylamino]benzoic acid
SMILESCN(CC1(O)CNC1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C12H16N2O3/c1-14(8-12(17)6-13-7-12)10-4-2-9(3-5-10)11(15)16/h2-5,13,17H,6-8H2,1H3,(H,15,16)
InChIKeyKUWTZJLCHMTPRD-UHFFFAOYSA-N
MW236.27 g/mol
LogP0.16
Rot. Bonds4

About 4-[(3-hydroxyazetidin-3-yl)methyl-methylamino]benzoic acid

4-[(3-hydroxyazetidin-3-yl)methyl-methylamino]benzoic acid (PubChem CID 67370931) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 4-[(3-hydroxyazetidin-3-yl)methyl-methylamino]benzoic acid.

Molecular Properties

Compound Name4-[(3-hydroxyazetidin-3-yl)methyl-methylamino]benzoic acid
PubChem CID67370931
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name4-[(3-hydroxyazetidin-3-yl)methyl-methylamino]benzoic acid
SMILESCN(CC1(O)CNC1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C12H16N2O3/c1-14(8-12(17)6-13-7-12)10-4-2-9(3-5-10)11(15)16/h2-5,13,17H,6-8H2,1H3,(H,15,16)
InChIKeyKUWTZJLCHMTPRD-UHFFFAOYSA-N
XLogP0.16
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[(3-hydroxypyrrolidin-3-yl)methyl-methylamino]benzoate
CID 67372026
1-[4-[(1-hydroxycyclopentyl)methyl-methylamino]phenyl]propan-1-one
CID 114065864
4-[[1-[2-(4-cyanophenyl)ethyl]-4-hydroxypiperidin-4-yl]methyl-methylamino]benzoic acid
CID 12986481
4-[3-(dimethylamino)propyl-methylamino]benzoic acid
CID 63695251
CID 69397190
CID 69397190
4-(dimethylamino)benzoic acid;hydrochloride
CID 67236590
4-[[1-[2-(4-cyanophenyl)ethyl]-3-hydroxypiperidin-3-yl]methyl-methylamino]benzoic acid
CID 67371620
4-[2-cyclohexylethyl(methyl)amino]benzoic acid
CID 58347543
4-[(4-hydroxyoxan-4-yl)methyl-methylamino]-2-methylbenzoic acid
CID 114949896
4-[[(1-hydroxycyclopentyl)methyl-methylamino]methyl]benzoic acid
CID 65212652
4-[cyclohexa-1,5-dien-1-ylmethyl(methyl)amino]benzoic acid
CID 169146694
4-[methyl-(4-methylpiperidine-4-carbonyl)amino]benzoic acid
CID 104698574

Frequently Asked Questions

What is the IUPAC name of 4-[(3-hydroxyazetidin-3-yl)methyl-methylamino]benzoic acid?
The IUPAC name of 4-[(3-hydroxyazetidin-3-yl)methyl-methylamino]benzoic acid (CID 67370931) is 4-[(3-hydroxyazetidin-3-yl)methyl-methylamino]benzoic acid.
What is the SMILES notation for 4-[(3-hydroxyazetidin-3-yl)methyl-methylamino]benzoic acid?
The canonical SMILES for 4-[(3-hydroxyazetidin-3-yl)methyl-methylamino]benzoic acid is CN(CC1(O)CNC1)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(3-hydroxyazetidin-3-yl)methyl-methylamino]benzoic acid?
The InChIKey is KUWTZJLCHMTPRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-14(8-12(17)6-13-7-12)10-4-2-9(3-5-10)11(15)16/h2-5,13,17H,6-8H2,1H3,(H,15,16).
What are the key properties of 4-[(3-hydroxyazetidin-3-yl)methyl-methylamino]benzoic acid?
4-[(3-hydroxyazetidin-3-yl)methyl-methylamino]benzoic acid has a molecular weight of 236.27 g/mol, XLogP of 0.16, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-hydroxyazetidin-3-yl)methyl-methylamino]benzoic acid is sourced from PubChem (CID 67370931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).