1-methyl-4-(oxiran-2-ylmethoxy)cyclohepta-2,4,6-trien-1-amine

C11H15NO2 — CID 163773750

IUPAC1-methyl-4-(oxiran-2-ylmethoxy)cyclohepta-2,4,6-trien-1-amine
SMILESCC1(N)C=CC=C(OCC2CO2)C=C1
InChIInChI=1S/C11H15NO2/c1-11(12)5-2-3-9(4-6-11)13-7-10-8-14-10/h2-6,10H,7-8,12H2,1H3
InChIKeyMIPOZQYDCURUMI-UHFFFAOYSA-N
MW193.25 g/mol
LogP1.13
Rot. Bonds3

About 1-methyl-4-(oxiran-2-ylmethoxy)cyclohepta-2,4,6-trien-1-amine

1-methyl-4-(oxiran-2-ylmethoxy)cyclohepta-2,4,6-trien-1-amine (PubChem CID 163773750) has the molecular formula C11H15NO2 and a molecular weight of 193.25 g/mol. Its IUPAC name is 1-methyl-4-(oxiran-2-ylmethoxy)cyclohepta-2,4,6-trien-1-amine.

Molecular Properties

Compound Name1-methyl-4-(oxiran-2-ylmethoxy)cyclohepta-2,4,6-trien-1-amine
PubChem CID163773750
Molecular FormulaC11H15NO2
Molecular Weight193.25 g/mol
Exact Mass193.11
IUPAC Name1-methyl-4-(oxiran-2-ylmethoxy)cyclohepta-2,4,6-trien-1-amine
SMILESCC1(N)C=CC=C(OCC2CO2)C=C1
InChIInChI=1S/C11H15NO2/c1-11(12)5-2-3-9(4-6-11)13-7-10-8-14-10/h2-6,10H,7-8,12H2,1H3
InChIKeyMIPOZQYDCURUMI-UHFFFAOYSA-N
XLogP1.13
TPSA47.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 51.13
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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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(oxiran-2-ylmethoxy)cyclohepta-2,4,6-trien-1-amine?
The IUPAC name of 1-methyl-4-(oxiran-2-ylmethoxy)cyclohepta-2,4,6-trien-1-amine (CID 163773750) is 1-methyl-4-(oxiran-2-ylmethoxy)cyclohepta-2,4,6-trien-1-amine.
What is the SMILES notation for 1-methyl-4-(oxiran-2-ylmethoxy)cyclohepta-2,4,6-trien-1-amine?
The canonical SMILES for 1-methyl-4-(oxiran-2-ylmethoxy)cyclohepta-2,4,6-trien-1-amine is CC1(N)C=CC=C(OCC2CO2)C=C1.
What is the InChIKey of 1-methyl-4-(oxiran-2-ylmethoxy)cyclohepta-2,4,6-trien-1-amine?
The InChIKey is MIPOZQYDCURUMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2/c1-11(12)5-2-3-9(4-6-11)13-7-10-8-14-10/h2-6,10H,7-8,12H2,1H3.
What are the key properties of 1-methyl-4-(oxiran-2-ylmethoxy)cyclohepta-2,4,6-trien-1-amine?
1-methyl-4-(oxiran-2-ylmethoxy)cyclohepta-2,4,6-trien-1-amine has a molecular weight of 193.25 g/mol, XLogP of 1.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(oxiran-2-ylmethoxy)cyclohepta-2,4,6-trien-1-amine is sourced from PubChem (CID 163773750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).