N',N'-diethylmethanediamine;ethane;1-methylpyrrolidin-2-one

C12H29N3O — CID 170732304

IUPACN',N'-diethylmethanediamine;ethane;1-methylpyrrolidin-2-one
SMILESCC.CCN(CC)CN.CN1CCCC1=O
InChIInChI=1S/C5H14N2.C5H9NO.C2H6/c1-3-7(4-2)5-6;1-6-4-2-3-5(6)7;1-2/h3-6H2,1-2H3;2-4H2,1H3;1-2H3
InChIKeyPODCVURJHSRXRP-UHFFFAOYSA-N
MW231.38 g/mol
LogP1.51
Rot. Bonds3

About N',N'-diethylmethanediamine;ethane;1-methylpyrrolidin-2-one

N',N'-diethylmethanediamine;ethane;1-methylpyrrolidin-2-one (PubChem CID 170732304) has the molecular formula C12H29N3O and a molecular weight of 231.38 g/mol. Its IUPAC name is N',N'-diethylmethanediamine;ethane;1-methylpyrrolidin-2-one.

Molecular Properties

Compound NameN',N'-diethylmethanediamine;ethane;1-methylpyrrolidin-2-one
PubChem CID170732304
Molecular FormulaC12H29N3O
Molecular Weight231.38 g/mol
Exact Mass231.23
IUPAC NameN',N'-diethylmethanediamine;ethane;1-methylpyrrolidin-2-one
SMILESCC.CCN(CC)CN.CN1CCCC1=O
InChIInChI=1S/C5H14N2.C5H9NO.C2H6/c1-3-7(4-2)5-6;1-6-4-2-3-5(6)7;1-2/h3-6H2,1-2H3;2-4H2,1H3;1-2H3
InChIKeyPODCVURJHSRXRP-UHFFFAOYSA-N
XLogP1.51
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.38
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N',N'-diethylmethanediamine;ethane;1-methylpyrrolidin-2-one?
The IUPAC name of N',N'-diethylmethanediamine;ethane;1-methylpyrrolidin-2-one (CID 170732304) is N',N'-diethylmethanediamine;ethane;1-methylpyrrolidin-2-one.
What is the SMILES notation for N',N'-diethylmethanediamine;ethane;1-methylpyrrolidin-2-one?
The canonical SMILES for N',N'-diethylmethanediamine;ethane;1-methylpyrrolidin-2-one is CC.CCN(CC)CN.CN1CCCC1=O.
What is the InChIKey of N',N'-diethylmethanediamine;ethane;1-methylpyrrolidin-2-one?
The InChIKey is PODCVURJHSRXRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H14N2.C5H9NO.C2H6/c1-3-7(4-2)5-6;1-6-4-2-3-5(6)7;1-2/h3-6H2,1-2H3;2-4H2,1H3;1-2H3.
What are the key properties of N',N'-diethylmethanediamine;ethane;1-methylpyrrolidin-2-one?
N',N'-diethylmethanediamine;ethane;1-methylpyrrolidin-2-one has a molecular weight of 231.38 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-diethylmethanediamine;ethane;1-methylpyrrolidin-2-one is sourced from PubChem (CID 170732304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).