3-N-(1,4-dimethylcyclohepta-2,4,6-trien-1-yl)-2-N,2-N-dimethyloxirane-2,3-diamine

C13H20N2O — CID 91159247

IUPAC3-N-(1,4-dimethylcyclohepta-2,4,6-trien-1-yl)-2-N,2-N-dimethyloxirane-2,3-diamine
SMILESCC1=CC=CC(C)(NC2OC2N(C)C)C=C1
InChIInChI=1S/C13H20N2O/c1-10-6-5-8-13(2,9-7-10)14-11-12(16-11)15(3)4/h5-9,11-12,14H,1-4H3
InChIKeySHWSVQZCDXSEMV-UHFFFAOYSA-N
MW220.32 g/mol
LogP1.65
Rot. Bonds3

About 3-N-(1,4-dimethylcyclohepta-2,4,6-trien-1-yl)-2-N,2-N-dimethyloxirane-2,3-diamine

3-N-(1,4-dimethylcyclohepta-2,4,6-trien-1-yl)-2-N,2-N-dimethyloxirane-2,3-diamine (PubChem CID 91159247) has the molecular formula C13H20N2O and a molecular weight of 220.32 g/mol. Its IUPAC name is 3-N-(1,4-dimethylcyclohepta-2,4,6-trien-1-yl)-2-N,2-N-dimethyloxirane-2,3-diamine.

Molecular Properties

Compound Name3-N-(1,4-dimethylcyclohepta-2,4,6-trien-1-yl)-2-N,2-N-dimethyloxirane-2,3-diamine
PubChem CID91159247
Molecular FormulaC13H20N2O
Molecular Weight220.32 g/mol
Exact Mass220.16
IUPAC Name3-N-(1,4-dimethylcyclohepta-2,4,6-trien-1-yl)-2-N,2-N-dimethyloxirane-2,3-diamine
SMILESCC1=CC=CC(C)(NC2OC2N(C)C)C=C1
InChIInChI=1S/C13H20N2O/c1-10-6-5-8-13(2,9-7-10)14-11-12(16-11)15(3)4/h5-9,11-12,14H,1-4H3
InChIKeySHWSVQZCDXSEMV-UHFFFAOYSA-N
XLogP1.65
TPSA27.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.32
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(1-methoxyethyl)-1,4-dimethylcyclohepta-2,4,6-trien-1-amine
CID 91122924

Frequently Asked Questions

What is the IUPAC name of 3-N-(1,4-dimethylcyclohepta-2,4,6-trien-1-yl)-2-N,2-N-dimethyloxirane-2,3-diamine?
The IUPAC name of 3-N-(1,4-dimethylcyclohepta-2,4,6-trien-1-yl)-2-N,2-N-dimethyloxirane-2,3-diamine (CID 91159247) is 3-N-(1,4-dimethylcyclohepta-2,4,6-trien-1-yl)-2-N,2-N-dimethyloxirane-2,3-diamine.
What is the SMILES notation for 3-N-(1,4-dimethylcyclohepta-2,4,6-trien-1-yl)-2-N,2-N-dimethyloxirane-2,3-diamine?
The canonical SMILES for 3-N-(1,4-dimethylcyclohepta-2,4,6-trien-1-yl)-2-N,2-N-dimethyloxirane-2,3-diamine is CC1=CC=CC(C)(NC2OC2N(C)C)C=C1.
What is the InChIKey of 3-N-(1,4-dimethylcyclohepta-2,4,6-trien-1-yl)-2-N,2-N-dimethyloxirane-2,3-diamine?
The InChIKey is SHWSVQZCDXSEMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O/c1-10-6-5-8-13(2,9-7-10)14-11-12(16-11)15(3)4/h5-9,11-12,14H,1-4H3.
What are the key properties of 3-N-(1,4-dimethylcyclohepta-2,4,6-trien-1-yl)-2-N,2-N-dimethyloxirane-2,3-diamine?
3-N-(1,4-dimethylcyclohepta-2,4,6-trien-1-yl)-2-N,2-N-dimethyloxirane-2,3-diamine has a molecular weight of 220.32 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(1,4-dimethylcyclohepta-2,4,6-trien-1-yl)-2-N,2-N-dimethyloxirane-2,3-diamine is sourced from PubChem (CID 91159247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).