1-[3-(dimethylamino)-2-methylpyrrolidin-1-yl]prop-2-en-1-one;ethane

C14H30N2O — CID 172577653

IUPAC1-[3-(dimethylamino)-2-methylpyrrolidin-1-yl]prop-2-en-1-one;ethane
SMILESC=CC(=O)N1CCC(N(C)C)C1C.CC.CC
InChIInChI=1S/C10H18N2O.2C2H6/c1-5-10(13)12-7-6-9(8(12)2)11(3)4;2*1-2/h5,8-9H,1,6-7H2,2-4H3;2*1-2H3
InChIKeyQTTPAISACPWYDS-UHFFFAOYSA-N
MW242.41 g/mol
LogP2.78
Rot. Bonds2

About 1-[3-(dimethylamino)-2-methylpyrrolidin-1-yl]prop-2-en-1-one;ethane

1-[3-(dimethylamino)-2-methylpyrrolidin-1-yl]prop-2-en-1-one;ethane (PubChem CID 172577653) has the molecular formula C14H30N2O and a molecular weight of 242.41 g/mol. Its IUPAC name is 1-[3-(dimethylamino)-2-methylpyrrolidin-1-yl]prop-2-en-1-one;ethane.

Molecular Properties

Compound Name1-[3-(dimethylamino)-2-methylpyrrolidin-1-yl]prop-2-en-1-one;ethane
PubChem CID172577653
Molecular FormulaC14H30N2O
Molecular Weight242.41 g/mol
Exact Mass242.24
IUPAC Name1-[3-(dimethylamino)-2-methylpyrrolidin-1-yl]prop-2-en-1-one;ethane
SMILESC=CC(=O)N1CCC(N(C)C)C1C.CC.CC
InChIInChI=1S/C10H18N2O.2C2H6/c1-5-10(13)12-7-6-9(8(12)2)11(3)4;2*1-2/h5,8-9H,1,6-7H2,2-4H3;2*1-2H3
InChIKeyQTTPAISACPWYDS-UHFFFAOYSA-N
XLogP2.78
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.41
LogP ≤ 52.78
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-[(2S,3R)-3-(dimethylamino)-2-methylpyrrolidin-1-yl]prop-2-en-1-one
CID 172577549
1-[(2R,3R)-3-(dimethylamino)-2-ethenylpyrrolidin-1-yl]prop-2-en-1-one
CID 172577266
2-methyl-1-prop-2-enoylpyrrolidine-3-carboxylic acid
CID 79364112
1-[(2S,5S)-5-(dimethylamino)-2-methylpiperidin-1-yl]prop-2-en-1-one
CID 154991904
1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]prop-2-en-1-one;ethane
CID 172577621
2-methyl-1-prop-2-enoylpiperidine-3-carboxylic acid
CID 130979256
trimethyl-(1-prop-2-enoylazetidin-2-yl)azanium
CID 58870905
3-methyl-1-prop-2-enoylpiperidine-2-carboxylic acid
CID 107069723
1-[(2S,5R)-2,5-dimethylpiperidin-1-yl]prop-2-en-1-one;ethane
CID 161369093
methane;1-(2-methylpiperidin-1-yl)prop-2-en-1-one
CID 166466257
CID 157325729
CID 157325729
1-(1-prop-2-enoylazetidin-2-yl)propan-1-one
CID 171103693

Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylamino)-2-methylpyrrolidin-1-yl]prop-2-en-1-one;ethane?
The IUPAC name of 1-[3-(dimethylamino)-2-methylpyrrolidin-1-yl]prop-2-en-1-one;ethane (CID 172577653) is 1-[3-(dimethylamino)-2-methylpyrrolidin-1-yl]prop-2-en-1-one;ethane.
What is the SMILES notation for 1-[3-(dimethylamino)-2-methylpyrrolidin-1-yl]prop-2-en-1-one;ethane?
The canonical SMILES for 1-[3-(dimethylamino)-2-methylpyrrolidin-1-yl]prop-2-en-1-one;ethane is C=CC(=O)N1CCC(N(C)C)C1C.CC.CC.
What is the InChIKey of 1-[3-(dimethylamino)-2-methylpyrrolidin-1-yl]prop-2-en-1-one;ethane?
The InChIKey is QTTPAISACPWYDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O.2C2H6/c1-5-10(13)12-7-6-9(8(12)2)11(3)4;2*1-2/h5,8-9H,1,6-7H2,2-4H3;2*1-2H3.
What are the key properties of 1-[3-(dimethylamino)-2-methylpyrrolidin-1-yl]prop-2-en-1-one;ethane?
1-[3-(dimethylamino)-2-methylpyrrolidin-1-yl]prop-2-en-1-one;ethane has a molecular weight of 242.41 g/mol, XLogP of 2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylamino)-2-methylpyrrolidin-1-yl]prop-2-en-1-one;ethane is sourced from PubChem (CID 172577653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).