(3-cyclopropyl-3-hydroxyazetidin-1-yl)-(3,5-diaminophenyl)methanone

C13H17N3O2 — CID 107210418

IUPAC(3-cyclopropyl-3-hydroxyazetidin-1-yl)-(3,5-diaminophenyl)methanone
SMILESNc1cc(N)cc(C(=O)N2CC(O)(C3CC3)C2)c1
InChIInChI=1S/C13H17N3O2/c14-10-3-8(4-11(15)5-10)12(17)16-6-13(18,7-16)9-1-2-9/h3-5,9,18H,1-2,6-7,14-15H2
InChIKeyUVUJHRAFVXSRJT-UHFFFAOYSA-N
MW247.30 g/mol
LogP0.45
Rot. Bonds2

About (3-cyclopropyl-3-hydroxyazetidin-1-yl)-(3,5-diaminophenyl)methanone

(3-cyclopropyl-3-hydroxyazetidin-1-yl)-(3,5-diaminophenyl)methanone (PubChem CID 107210418) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is (3-cyclopropyl-3-hydroxyazetidin-1-yl)-(3,5-diaminophenyl)methanone.

Molecular Properties

Compound Name(3-cyclopropyl-3-hydroxyazetidin-1-yl)-(3,5-diaminophenyl)methanone
PubChem CID107210418
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name(3-cyclopropyl-3-hydroxyazetidin-1-yl)-(3,5-diaminophenyl)methanone
SMILESNc1cc(N)cc(C(=O)N2CC(O)(C3CC3)C2)c1
InChIInChI=1S/C13H17N3O2/c14-10-3-8(4-11(15)5-10)12(17)16-6-13(18,7-16)9-1-2-9/h3-5,9,18H,1-2,6-7,14-15H2
InChIKeyUVUJHRAFVXSRJT-UHFFFAOYSA-N
XLogP0.45
TPSA92.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-cyclopropyl-3-hydroxyazetidin-1-yl)-(3,5-diaminophenyl)methanone?
The IUPAC name of (3-cyclopropyl-3-hydroxyazetidin-1-yl)-(3,5-diaminophenyl)methanone (CID 107210418) is (3-cyclopropyl-3-hydroxyazetidin-1-yl)-(3,5-diaminophenyl)methanone.
What is the SMILES notation for (3-cyclopropyl-3-hydroxyazetidin-1-yl)-(3,5-diaminophenyl)methanone?
The canonical SMILES for (3-cyclopropyl-3-hydroxyazetidin-1-yl)-(3,5-diaminophenyl)methanone is Nc1cc(N)cc(C(=O)N2CC(O)(C3CC3)C2)c1.
What is the InChIKey of (3-cyclopropyl-3-hydroxyazetidin-1-yl)-(3,5-diaminophenyl)methanone?
The InChIKey is UVUJHRAFVXSRJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c14-10-3-8(4-11(15)5-10)12(17)16-6-13(18,7-16)9-1-2-9/h3-5,9,18H,1-2,6-7,14-15H2.
What are the key properties of (3-cyclopropyl-3-hydroxyazetidin-1-yl)-(3,5-diaminophenyl)methanone?
(3-cyclopropyl-3-hydroxyazetidin-1-yl)-(3,5-diaminophenyl)methanone has a molecular weight of 247.30 g/mol, XLogP of 0.45, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyclopropyl-3-hydroxyazetidin-1-yl)-(3,5-diaminophenyl)methanone is sourced from PubChem (CID 107210418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).