1-N',1-N'-dimethylpropane-1,1-diamine;1-N'-(oxiran-2-ylmethyl)propane-1,1-diamine

C11H28N4O — CID 87489106

IUPAC1-N',1-N'-dimethylpropane-1,1-diamine;1-N'-(oxiran-2-ylmethyl)propane-1,1-diamine
SMILESCCC(N)N(C)C.CCC(N)NCC1CO1
InChIInChI=1S/C6H14N2O.C5H14N2/c1-2-6(7)8-3-5-4-9-5;1-4-5(6)7(2)3/h5-6,8H,2-4,7H2,1H3;5H,4,6H2,1-3H3
InChIKeyMTMGWRGZGGYKFC-UHFFFAOYSA-N
MW232.37 g/mol
LogP-0.09
Rot. Bonds6

About 1-N',1-N'-dimethylpropane-1,1-diamine;1-N'-(oxiran-2-ylmethyl)propane-1,1-diamine

1-N',1-N'-dimethylpropane-1,1-diamine;1-N'-(oxiran-2-ylmethyl)propane-1,1-diamine (PubChem CID 87489106) has the molecular formula C11H28N4O and a molecular weight of 232.37 g/mol. Its IUPAC name is 1-N',1-N'-dimethylpropane-1,1-diamine;1-N'-(oxiran-2-ylmethyl)propane-1,1-diamine.

Molecular Properties

Compound Name1-N',1-N'-dimethylpropane-1,1-diamine;1-N'-(oxiran-2-ylmethyl)propane-1,1-diamine
PubChem CID87489106
Molecular FormulaC11H28N4O
Molecular Weight232.37 g/mol
Exact Mass232.23
IUPAC Name1-N',1-N'-dimethylpropane-1,1-diamine;1-N'-(oxiran-2-ylmethyl)propane-1,1-diamine
SMILESCCC(N)N(C)C.CCC(N)NCC1CO1
InChIInChI=1S/C6H14N2O.C5H14N2/c1-2-6(7)8-3-5-4-9-5;1-4-5(6)7(2)3/h5-6,8H,2-4,7H2,1H3;5H,4,6H2,1-3H3
InChIKeyMTMGWRGZGGYKFC-UHFFFAOYSA-N
XLogP-0.09
TPSA79.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.37
LogP ≤ 5-0.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-N',1-N'-dimethylpropane-1,1-diamine;1-N'-(oxiran-2-ylmethyl)propane-1,1-diamine?
The IUPAC name of 1-N',1-N'-dimethylpropane-1,1-diamine;1-N'-(oxiran-2-ylmethyl)propane-1,1-diamine (CID 87489106) is 1-N',1-N'-dimethylpropane-1,1-diamine;1-N'-(oxiran-2-ylmethyl)propane-1,1-diamine.
What is the SMILES notation for 1-N',1-N'-dimethylpropane-1,1-diamine;1-N'-(oxiran-2-ylmethyl)propane-1,1-diamine?
The canonical SMILES for 1-N',1-N'-dimethylpropane-1,1-diamine;1-N'-(oxiran-2-ylmethyl)propane-1,1-diamine is CCC(N)N(C)C.CCC(N)NCC1CO1.
What is the InChIKey of 1-N',1-N'-dimethylpropane-1,1-diamine;1-N'-(oxiran-2-ylmethyl)propane-1,1-diamine?
The InChIKey is MTMGWRGZGGYKFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14N2O.C5H14N2/c1-2-6(7)8-3-5-4-9-5;1-4-5(6)7(2)3/h5-6,8H,2-4,7H2,1H3;5H,4,6H2,1-3H3.
What are the key properties of 1-N',1-N'-dimethylpropane-1,1-diamine;1-N'-(oxiran-2-ylmethyl)propane-1,1-diamine?
1-N',1-N'-dimethylpropane-1,1-diamine;1-N'-(oxiran-2-ylmethyl)propane-1,1-diamine has a molecular weight of 232.37 g/mol, XLogP of -0.09, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N',1-N'-dimethylpropane-1,1-diamine;1-N'-(oxiran-2-ylmethyl)propane-1,1-diamine is sourced from PubChem (CID 87489106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).