N',N'-dimethylpropane-1,3-diamine;N'-(oxiran-2-ylmethyl)propane-1,3-diamine

C11H28N4O — CID 87489103

IUPACN',N'-dimethylpropane-1,3-diamine;N'-(oxiran-2-ylmethyl)propane-1,3-diamine
SMILESCN(C)CCCN.NCCCNCC1CO1
InChIInChI=1S/C6H14N2O.C5H14N2/c7-2-1-3-8-4-6-5-9-6;1-7(2)5-3-4-6/h6,8H,1-5,7H2;3-6H2,1-2H3
InChIKeyYYXWVTXOKXPGDX-UHFFFAOYSA-N
MW232.37 g/mol
LogP-0.78
Rot. Bonds8

About N',N'-dimethylpropane-1,3-diamine;N'-(oxiran-2-ylmethyl)propane-1,3-diamine

N',N'-dimethylpropane-1,3-diamine;N'-(oxiran-2-ylmethyl)propane-1,3-diamine (PubChem CID 87489103) has the molecular formula C11H28N4O and a molecular weight of 232.37 g/mol. Its IUPAC name is N',N'-dimethylpropane-1,3-diamine;N'-(oxiran-2-ylmethyl)propane-1,3-diamine.

Molecular Properties

Compound NameN',N'-dimethylpropane-1,3-diamine;N'-(oxiran-2-ylmethyl)propane-1,3-diamine
PubChem CID87489103
Molecular FormulaC11H28N4O
Molecular Weight232.37 g/mol
Exact Mass232.23
IUPAC NameN',N'-dimethylpropane-1,3-diamine;N'-(oxiran-2-ylmethyl)propane-1,3-diamine
SMILESCN(C)CCCN.NCCCNCC1CO1
InChIInChI=1S/C6H14N2O.C5H14N2/c7-2-1-3-8-4-6-5-9-6;1-7(2)5-3-4-6/h6,8H,1-5,7H2;3-6H2,1-2H3
InChIKeyYYXWVTXOKXPGDX-UHFFFAOYSA-N
XLogP-0.78
TPSA79.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.37
LogP ≤ 5-0.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N',N'-dimethylpropane-1,3-diamine;N'-(oxiran-2-ylmethyl)propane-1,3-diamine?
The IUPAC name of N',N'-dimethylpropane-1,3-diamine;N'-(oxiran-2-ylmethyl)propane-1,3-diamine (CID 87489103) is N',N'-dimethylpropane-1,3-diamine;N'-(oxiran-2-ylmethyl)propane-1,3-diamine.
What is the SMILES notation for N',N'-dimethylpropane-1,3-diamine;N'-(oxiran-2-ylmethyl)propane-1,3-diamine?
The canonical SMILES for N',N'-dimethylpropane-1,3-diamine;N'-(oxiran-2-ylmethyl)propane-1,3-diamine is CN(C)CCCN.NCCCNCC1CO1.
What is the InChIKey of N',N'-dimethylpropane-1,3-diamine;N'-(oxiran-2-ylmethyl)propane-1,3-diamine?
The InChIKey is YYXWVTXOKXPGDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14N2O.C5H14N2/c7-2-1-3-8-4-6-5-9-6;1-7(2)5-3-4-6/h6,8H,1-5,7H2;3-6H2,1-2H3.
What are the key properties of N',N'-dimethylpropane-1,3-diamine;N'-(oxiran-2-ylmethyl)propane-1,3-diamine?
N',N'-dimethylpropane-1,3-diamine;N'-(oxiran-2-ylmethyl)propane-1,3-diamine has a molecular weight of 232.37 g/mol, XLogP of -0.78, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-dimethylpropane-1,3-diamine;N'-(oxiran-2-ylmethyl)propane-1,3-diamine is sourced from PubChem (CID 87489103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).