ethane;1-[3-(ethylaminomethyl)azetidin-1-yl]prop-2-en-1-one;molecular hydrogen

C13H30N2O — CID 178119355

IUPACethane;1-[3-(ethylaminomethyl)azetidin-1-yl]prop-2-en-1-one;molecular hydrogen
SMILESC=CC(=O)N1CC(CNCC)C1.CC.CC.[H][H]
InChIInChI=1S/C9H16N2O.2C2H6.H2/c1-3-9(12)11-6-8(7-11)5-10-4-2;2*1-2;/h3,8,10H,1,4-7H2,2H3;2*1-2H3;1H
InChIKeyAHKSXAOYDQQZFF-UHFFFAOYSA-N
MW230.40 g/mol
LogP2.54
Rot. Bonds4

About ethane;1-[3-(ethylaminomethyl)azetidin-1-yl]prop-2-en-1-one;molecular hydrogen

ethane;1-[3-(ethylaminomethyl)azetidin-1-yl]prop-2-en-1-one;molecular hydrogen (PubChem CID 178119355) has the molecular formula C13H30N2O and a molecular weight of 230.40 g/mol. Its IUPAC name is ethane;1-[3-(ethylaminomethyl)azetidin-1-yl]prop-2-en-1-one;molecular hydrogen.

Molecular Properties

Compound Nameethane;1-[3-(ethylaminomethyl)azetidin-1-yl]prop-2-en-1-one;molecular hydrogen
PubChem CID178119355
Molecular FormulaC13H30N2O
Molecular Weight230.40 g/mol
Exact Mass230.24
IUPAC Nameethane;1-[3-(ethylaminomethyl)azetidin-1-yl]prop-2-en-1-one;molecular hydrogen
SMILESC=CC(=O)N1CC(CNCC)C1.CC.CC.[H][H]
InChIInChI=1S/C9H16N2O.2C2H6.H2/c1-3-9(12)11-6-8(7-11)5-10-4-2;2*1-2;/h3,8,10H,1,4-7H2,2H3;2*1-2H3;1H
InChIKeyAHKSXAOYDQQZFF-UHFFFAOYSA-N
XLogP2.54
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.40
LogP ≤ 52.54
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 ethane;1-[3-(ethylaminomethyl)azetidin-1-yl]prop-2-en-1-one;molecular hydrogen?
The IUPAC name of ethane;1-[3-(ethylaminomethyl)azetidin-1-yl]prop-2-en-1-one;molecular hydrogen (CID 178119355) is ethane;1-[3-(ethylaminomethyl)azetidin-1-yl]prop-2-en-1-one;molecular hydrogen.
What is the SMILES notation for ethane;1-[3-(ethylaminomethyl)azetidin-1-yl]prop-2-en-1-one;molecular hydrogen?
The canonical SMILES for ethane;1-[3-(ethylaminomethyl)azetidin-1-yl]prop-2-en-1-one;molecular hydrogen is C=CC(=O)N1CC(CNCC)C1.CC.CC.[H][H].
What is the InChIKey of ethane;1-[3-(ethylaminomethyl)azetidin-1-yl]prop-2-en-1-one;molecular hydrogen?
The InChIKey is AHKSXAOYDQQZFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O.2C2H6.H2/c1-3-9(12)11-6-8(7-11)5-10-4-2;2*1-2;/h3,8,10H,1,4-7H2,2H3;2*1-2H3;1H.
What are the key properties of ethane;1-[3-(ethylaminomethyl)azetidin-1-yl]prop-2-en-1-one;molecular hydrogen?
ethane;1-[3-(ethylaminomethyl)azetidin-1-yl]prop-2-en-1-one;molecular hydrogen has a molecular weight of 230.40 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[3-(ethylaminomethyl)azetidin-1-yl]prop-2-en-1-one;molecular hydrogen is sourced from PubChem (CID 178119355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).