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

C12H22N2O — CID 170360550

IUPAC1-[3-[[butan-2-yl(methyl)amino]methyl]azetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(CN(C)C(C)CC)C1
InChIInChI=1S/C12H22N2O/c1-5-10(3)13(4)7-11-8-14(9-11)12(15)6-2/h6,10-11H,2,5,7-9H2,1,3-4H3
InChIKeyYTPWLIKLSMRBPB-UHFFFAOYSA-N
MW210.32 g/mol
LogP1.36
Rot. Bonds5

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

1-[3-[[butan-2-yl(methyl)amino]methyl]azetidin-1-yl]prop-2-en-1-one (PubChem CID 170360550) has the molecular formula C12H22N2O and a molecular weight of 210.32 g/mol. Its IUPAC name is 1-[3-[[butan-2-yl(methyl)amino]methyl]azetidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[[butan-2-yl(methyl)amino]methyl]azetidin-1-yl]prop-2-en-1-one
PubChem CID170360550
Molecular FormulaC12H22N2O
Molecular Weight210.32 g/mol
Exact Mass210.17
IUPAC Name1-[3-[[butan-2-yl(methyl)amino]methyl]azetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(CN(C)C(C)CC)C1
InChIInChI=1S/C12H22N2O/c1-5-10(3)13(4)7-11-8-14(9-11)12(15)6-2/h6,10-11H,2,5,7-9H2,1,3-4H3
InChIKeyYTPWLIKLSMRBPB-UHFFFAOYSA-N
XLogP1.36
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(2-methylpropyl)azetidin-1-yl]prop-2-en-1-one
CID 130318558
1-[3-[(propan-2-ylamino)methyl]azetidin-1-yl]prop-2-en-1-one
CID 167098415
1-(3-aminoazetidin-1-yl)prop-2-en-1-one;ethane;molecular hydrogen
CID 144771107
ethane;1-[3-(ethylaminomethyl)azetidin-1-yl]prop-2-en-1-one;molecular hydrogen
CID 178119355
1-[3-[(sulfanylamino)methyl]azetidin-1-yl]prop-2-en-1-one
CID 167098401
1-(6-propan-2-yl-3-azabicyclo[3.1.0]hexan-3-yl)prop-2-en-1-one
CID 177272460
1-[3-(2,2-dimethylpentyl)azetidin-1-yl]prop-2-en-1-one
CID 129178321
1-(3-butylpyrrolidin-1-yl)prop-2-en-1-one
CID 177023076
1-[3-[ethyl(methyl)amino]-4-methylpyrrolidin-1-yl]prop-2-en-1-one
CID 172577307
3-methyl-2-[methyl-(1-prop-2-enoylazetidine-3-carbonyl)amino]butanoic acid
CID 154959793
1-[3-[(dimethylamino)methyl]-4-ethylpiperazin-1-yl]prop-2-en-1-one
CID 174260839
2-methyl-3-(1-prop-2-enoylpiperidin-4-yl)propanoic acid
CID 155822728

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[butan-2-yl(methyl)amino]methyl]azetidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[[butan-2-yl(methyl)amino]methyl]azetidin-1-yl]prop-2-en-1-one (CID 170360550) is 1-[3-[[butan-2-yl(methyl)amino]methyl]azetidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[[butan-2-yl(methyl)amino]methyl]azetidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[[butan-2-yl(methyl)amino]methyl]azetidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(CN(C)C(C)CC)C1.
What is the InChIKey of 1-[3-[[butan-2-yl(methyl)amino]methyl]azetidin-1-yl]prop-2-en-1-one?
The InChIKey is YTPWLIKLSMRBPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O/c1-5-10(3)13(4)7-11-8-14(9-11)12(15)6-2/h6,10-11H,2,5,7-9H2,1,3-4H3.
What are the key properties of 1-[3-[[butan-2-yl(methyl)amino]methyl]azetidin-1-yl]prop-2-en-1-one?
1-[3-[[butan-2-yl(methyl)amino]methyl]azetidin-1-yl]prop-2-en-1-one has a molecular weight of 210.32 g/mol, XLogP of 1.36, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[butan-2-yl(methyl)amino]methyl]azetidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 170360550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).