1-(3-hydroxyazetidin-1-yl)-3-(2-methylanilino)propan-1-one

C13H18N2O2 — CID 154737556

IUPAC1-(3-hydroxyazetidin-1-yl)-3-(2-methylanilino)propan-1-one
SMILESCc1ccccc1NCCC(=O)N1CC(O)C1
InChIInChI=1S/C13H18N2O2/c1-10-4-2-3-5-12(10)14-7-6-13(17)15-8-11(16)9-15/h2-5,11,14,16H,6-9H2,1H3
InChIKeyZBTNNIJDXZVHQJ-UHFFFAOYSA-N
MW234.30 g/mol
LogP1.00
Rot. Bonds4

About 1-(3-hydroxyazetidin-1-yl)-3-(2-methylanilino)propan-1-one

1-(3-hydroxyazetidin-1-yl)-3-(2-methylanilino)propan-1-one (PubChem CID 154737556) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 1-(3-hydroxyazetidin-1-yl)-3-(2-methylanilino)propan-1-one.

Molecular Properties

Compound Name1-(3-hydroxyazetidin-1-yl)-3-(2-methylanilino)propan-1-one
PubChem CID154737556
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name1-(3-hydroxyazetidin-1-yl)-3-(2-methylanilino)propan-1-one
SMILESCc1ccccc1NCCC(=O)N1CC(O)C1
InChIInChI=1S/C13H18N2O2/c1-10-4-2-3-5-12(10)14-7-6-13(17)15-8-11(16)9-15/h2-5,11,14,16H,6-9H2,1H3
InChIKeyZBTNNIJDXZVHQJ-UHFFFAOYSA-N
XLogP1.00
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(methylamino)piperidin-1-yl]-3-(2-methylanilino)propan-1-one;dihydrochloride
CID 119489264
1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-(2-methylanilino)propan-1-one;dihydrochloride
CID 120818166
3-(2,3-dimethylanilino)-1-piperidin-1-ylpropan-1-one
CID 109013836
6-methyl-1-[3-(2-methylanilino)propanoyl]piperidine-3-carboxylic acid
CID 122113359
1-[3-(2-methylanilino)propanoyl]pyrrolidine-2-carboxylic acid
CID 119356114
methyl 3-(2-methylanilino)propanoate
CID 12805940
1-(3-hydroxyazetidin-1-yl)-2-(2-methylphenyl)sulfanylethanone
CID 63106968
3-(2,3-dimethylanilino)-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one
CID 109029829
1,3,3-trimethyl-4-[3-(2-methylanilino)propanoyl]piperazin-2-one
CID 136513983
1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-(2-methylphenyl)propan-1-one
CID 79411304
N,N-diethyl-3-(2-methylanilino)propanamide
CID 109030597
N-[3-(3-hydroxyazetidin-1-yl)-3-oxopropyl]acetamide
CID 63107332

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxyazetidin-1-yl)-3-(2-methylanilino)propan-1-one?
The IUPAC name of 1-(3-hydroxyazetidin-1-yl)-3-(2-methylanilino)propan-1-one (CID 154737556) is 1-(3-hydroxyazetidin-1-yl)-3-(2-methylanilino)propan-1-one.
What is the SMILES notation for 1-(3-hydroxyazetidin-1-yl)-3-(2-methylanilino)propan-1-one?
The canonical SMILES for 1-(3-hydroxyazetidin-1-yl)-3-(2-methylanilino)propan-1-one is Cc1ccccc1NCCC(=O)N1CC(O)C1.
What is the InChIKey of 1-(3-hydroxyazetidin-1-yl)-3-(2-methylanilino)propan-1-one?
The InChIKey is ZBTNNIJDXZVHQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-10-4-2-3-5-12(10)14-7-6-13(17)15-8-11(16)9-15/h2-5,11,14,16H,6-9H2,1H3.
What are the key properties of 1-(3-hydroxyazetidin-1-yl)-3-(2-methylanilino)propan-1-one?
1-(3-hydroxyazetidin-1-yl)-3-(2-methylanilino)propan-1-one has a molecular weight of 234.30 g/mol, XLogP of 1.00, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxyazetidin-1-yl)-3-(2-methylanilino)propan-1-one is sourced from PubChem (CID 154737556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).