1-[3-[methyl(methylaminomethyl)amino]azetidin-1-yl]prop-2-en-1-one

C9H17N3O — CID 142387019

IUPAC1-[3-[methyl(methylaminomethyl)amino]azetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(N(C)CNC)C1
InChIInChI=1S/C9H17N3O/c1-4-9(13)12-5-8(6-12)11(3)7-10-2/h4,8,10H,1,5-7H2,2-3H3
InChIKeyLLILOBGCERMWSD-UHFFFAOYSA-N
MW183.25 g/mol
LogP-0.51
Rot. Bonds4

About 1-[3-[methyl(methylaminomethyl)amino]azetidin-1-yl]prop-2-en-1-one

1-[3-[methyl(methylaminomethyl)amino]azetidin-1-yl]prop-2-en-1-one (PubChem CID 142387019) has the molecular formula C9H17N3O and a molecular weight of 183.25 g/mol. Its IUPAC name is 1-[3-[methyl(methylaminomethyl)amino]azetidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[methyl(methylaminomethyl)amino]azetidin-1-yl]prop-2-en-1-one
PubChem CID142387019
Molecular FormulaC9H17N3O
Molecular Weight183.25 g/mol
Exact Mass183.14
IUPAC Name1-[3-[methyl(methylaminomethyl)amino]azetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(N(C)CNC)C1
InChIInChI=1S/C9H17N3O/c1-4-9(13)12-5-8(6-12)11(3)7-10-2/h4,8,10H,1,5-7H2,2-3H3
InChIKeyLLILOBGCERMWSD-UHFFFAOYSA-N
XLogP-0.51
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 5-0.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[methyl(methylaminomethyl)amino]azetidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[methyl(methylaminomethyl)amino]azetidin-1-yl]prop-2-en-1-one (CID 142387019) is 1-[3-[methyl(methylaminomethyl)amino]azetidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[methyl(methylaminomethyl)amino]azetidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[methyl(methylaminomethyl)amino]azetidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(N(C)CNC)C1.
What is the InChIKey of 1-[3-[methyl(methylaminomethyl)amino]azetidin-1-yl]prop-2-en-1-one?
The InChIKey is LLILOBGCERMWSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O/c1-4-9(13)12-5-8(6-12)11(3)7-10-2/h4,8,10H,1,5-7H2,2-3H3.
What are the key properties of 1-[3-[methyl(methylaminomethyl)amino]azetidin-1-yl]prop-2-en-1-one?
1-[3-[methyl(methylaminomethyl)amino]azetidin-1-yl]prop-2-en-1-one has a molecular weight of 183.25 g/mol, XLogP of -0.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[methyl(methylaminomethyl)amino]azetidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 142387019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).