2-N-methyl-2-N-(oxan-4-ylmethyl)-1-N-prop-2-enylpropane-1,2-diamine

C13H26N2O — CID 63706007

IUPAC2-N-methyl-2-N-(oxan-4-ylmethyl)-1-N-prop-2-enylpropane-1,2-diamine
SMILESC=CCNCC(C)N(C)CC1CCOCC1
InChIInChI=1S/C13H26N2O/c1-4-7-14-10-12(2)15(3)11-13-5-8-16-9-6-13/h4,12-14H,1,5-11H2,2-3H3
InChIKeyMXSJIRFMJWAKDP-UHFFFAOYSA-N
MW226.36 g/mol
LogP1.51
Rot. Bonds7

About 2-N-methyl-2-N-(oxan-4-ylmethyl)-1-N-prop-2-enylpropane-1,2-diamine

2-N-methyl-2-N-(oxan-4-ylmethyl)-1-N-prop-2-enylpropane-1,2-diamine (PubChem CID 63706007) has the molecular formula C13H26N2O and a molecular weight of 226.36 g/mol. Its IUPAC name is 2-N-methyl-2-N-(oxan-4-ylmethyl)-1-N-prop-2-enylpropane-1,2-diamine.

Molecular Properties

Compound Name2-N-methyl-2-N-(oxan-4-ylmethyl)-1-N-prop-2-enylpropane-1,2-diamine
PubChem CID63706007
Molecular FormulaC13H26N2O
Molecular Weight226.36 g/mol
Exact Mass226.20
IUPAC Name2-N-methyl-2-N-(oxan-4-ylmethyl)-1-N-prop-2-enylpropane-1,2-diamine
SMILESC=CCNCC(C)N(C)CC1CCOCC1
InChIInChI=1S/C13H26N2O/c1-4-7-14-10-12(2)15(3)11-13-5-8-16-9-6-13/h4,12-14H,1,5-11H2,2-3H3
InChIKeyMXSJIRFMJWAKDP-UHFFFAOYSA-N
XLogP1.51
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-methyl-2-N-(oxan-4-ylmethyl)-1-N-prop-2-enylpropane-1,2-diamine?
The IUPAC name of 2-N-methyl-2-N-(oxan-4-ylmethyl)-1-N-prop-2-enylpropane-1,2-diamine (CID 63706007) is 2-N-methyl-2-N-(oxan-4-ylmethyl)-1-N-prop-2-enylpropane-1,2-diamine.
What is the SMILES notation for 2-N-methyl-2-N-(oxan-4-ylmethyl)-1-N-prop-2-enylpropane-1,2-diamine?
The canonical SMILES for 2-N-methyl-2-N-(oxan-4-ylmethyl)-1-N-prop-2-enylpropane-1,2-diamine is C=CCNCC(C)N(C)CC1CCOCC1.
What is the InChIKey of 2-N-methyl-2-N-(oxan-4-ylmethyl)-1-N-prop-2-enylpropane-1,2-diamine?
The InChIKey is MXSJIRFMJWAKDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O/c1-4-7-14-10-12(2)15(3)11-13-5-8-16-9-6-13/h4,12-14H,1,5-11H2,2-3H3.
What are the key properties of 2-N-methyl-2-N-(oxan-4-ylmethyl)-1-N-prop-2-enylpropane-1,2-diamine?
2-N-methyl-2-N-(oxan-4-ylmethyl)-1-N-prop-2-enylpropane-1,2-diamine has a molecular weight of 226.36 g/mol, XLogP of 1.51, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-methyl-2-N-(oxan-4-ylmethyl)-1-N-prop-2-enylpropane-1,2-diamine is sourced from PubChem (CID 63706007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).