ethane;methanamine;1-[3-methyl-4-(methyliminomethyl)-2,5-dihydropyrrol-1-yl]ethanone

C12H25N3O — CID 145441271

IUPACethane;methanamine;1-[3-methyl-4-(methyliminomethyl)-2,5-dihydropyrrol-1-yl]ethanone
SMILESC/N=C/C1=C(C)CN(C(C)=O)C1.CC.CN
InChIInChI=1S/C9H14N2O.C2H6.CH5N/c1-7-5-11(8(2)12)6-9(7)4-10-3;2*1-2/h4H,5-6H2,1-3H3;1-2H3;2H2,1H3/b10-4+;;
InChIKeyMOERPKJXNULURO-JPRUNYMKSA-N
MW227.35 g/mol
LogP1.47
Rot. Bonds1

About ethane;methanamine;1-[3-methyl-4-(methyliminomethyl)-2,5-dihydropyrrol-1-yl]ethanone

ethane;methanamine;1-[3-methyl-4-(methyliminomethyl)-2,5-dihydropyrrol-1-yl]ethanone (PubChem CID 145441271) has the molecular formula C12H25N3O and a molecular weight of 227.35 g/mol. Its IUPAC name is ethane;methanamine;1-[3-methyl-4-(methyliminomethyl)-2,5-dihydropyrrol-1-yl]ethanone.

Molecular Properties

Compound Nameethane;methanamine;1-[3-methyl-4-(methyliminomethyl)-2,5-dihydropyrrol-1-yl]ethanone
PubChem CID145441271
Molecular FormulaC12H25N3O
Molecular Weight227.35 g/mol
Exact Mass227.20
IUPAC Nameethane;methanamine;1-[3-methyl-4-(methyliminomethyl)-2,5-dihydropyrrol-1-yl]ethanone
SMILESC/N=C/C1=C(C)CN(C(C)=O)C1.CC.CN
InChIInChI=1S/C9H14N2O.C2H6.CH5N/c1-7-5-11(8(2)12)6-9(7)4-10-3;2*1-2/h4H,5-6H2,1-3H3;1-2H3;2H2,1H3/b10-4+;;
InChIKeyMOERPKJXNULURO-JPRUNYMKSA-N
XLogP1.47
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;methanamine;1-[3-methyl-4-(methyliminomethyl)-2,5-dihydropyrrol-1-yl]ethanone?
The IUPAC name of ethane;methanamine;1-[3-methyl-4-(methyliminomethyl)-2,5-dihydropyrrol-1-yl]ethanone (CID 145441271) is ethane;methanamine;1-[3-methyl-4-(methyliminomethyl)-2,5-dihydropyrrol-1-yl]ethanone.
What is the SMILES notation for ethane;methanamine;1-[3-methyl-4-(methyliminomethyl)-2,5-dihydropyrrol-1-yl]ethanone?
The canonical SMILES for ethane;methanamine;1-[3-methyl-4-(methyliminomethyl)-2,5-dihydropyrrol-1-yl]ethanone is C/N=C/C1=C(C)CN(C(C)=O)C1.CC.CN.
What is the InChIKey of ethane;methanamine;1-[3-methyl-4-(methyliminomethyl)-2,5-dihydropyrrol-1-yl]ethanone?
The InChIKey is MOERPKJXNULURO-JPRUNYMKSA-N. The full InChI is InChI=1S/C9H14N2O.C2H6.CH5N/c1-7-5-11(8(2)12)6-9(7)4-10-3;2*1-2/h4H,5-6H2,1-3H3;1-2H3;2H2,1H3/b10-4+;;.
What are the key properties of ethane;methanamine;1-[3-methyl-4-(methyliminomethyl)-2,5-dihydropyrrol-1-yl]ethanone?
ethane;methanamine;1-[3-methyl-4-(methyliminomethyl)-2,5-dihydropyrrol-1-yl]ethanone has a molecular weight of 227.35 g/mol, XLogP of 1.47, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methanamine;1-[3-methyl-4-(methyliminomethyl)-2,5-dihydropyrrol-1-yl]ethanone is sourced from PubChem (CID 145441271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).