1-[3-[(propan-2-ylamino)methyl]azetidin-1-yl]prop-2-en-1-one

C10H18N2O — CID 167098415

IUPAC1-[3-[(propan-2-ylamino)methyl]azetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(CNC(C)C)C1
InChIInChI=1S/C10H18N2O/c1-4-10(13)12-6-9(7-12)5-11-8(2)3/h4,8-9,11H,1,5-7H2,2-3H3
InChIKeyAPJVSTWXLRQZFE-UHFFFAOYSA-N
MW182.27 g/mol
LogP0.63
Rot. Bonds4

About 1-[3-[(propan-2-ylamino)methyl]azetidin-1-yl]prop-2-en-1-one

1-[3-[(propan-2-ylamino)methyl]azetidin-1-yl]prop-2-en-1-one (PubChem CID 167098415) has the molecular formula C10H18N2O and a molecular weight of 182.27 g/mol. Its IUPAC name is 1-[3-[(propan-2-ylamino)methyl]azetidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[(propan-2-ylamino)methyl]azetidin-1-yl]prop-2-en-1-one
PubChem CID167098415
Molecular FormulaC10H18N2O
Molecular Weight182.27 g/mol
Exact Mass182.14
IUPAC Name1-[3-[(propan-2-ylamino)methyl]azetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(CNC(C)C)C1
InChIInChI=1S/C10H18N2O/c1-4-10(13)12-6-9(7-12)5-11-8(2)3/h4,8-9,11H,1,5-7H2,2-3H3
InChIKeyAPJVSTWXLRQZFE-UHFFFAOYSA-N
XLogP0.63
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.27
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(propan-2-ylamino)methyl]azetidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[(propan-2-ylamino)methyl]azetidin-1-yl]prop-2-en-1-one (CID 167098415) is 1-[3-[(propan-2-ylamino)methyl]azetidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[(propan-2-ylamino)methyl]azetidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[(propan-2-ylamino)methyl]azetidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(CNC(C)C)C1.
What is the InChIKey of 1-[3-[(propan-2-ylamino)methyl]azetidin-1-yl]prop-2-en-1-one?
The InChIKey is APJVSTWXLRQZFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O/c1-4-10(13)12-6-9(7-12)5-11-8(2)3/h4,8-9,11H,1,5-7H2,2-3H3.
What are the key properties of 1-[3-[(propan-2-ylamino)methyl]azetidin-1-yl]prop-2-en-1-one?
1-[3-[(propan-2-ylamino)methyl]azetidin-1-yl]prop-2-en-1-one has a molecular weight of 182.27 g/mol, XLogP of 0.63, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(propan-2-ylamino)methyl]azetidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 167098415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).