4-ethenoxy-1-methylcyclohepta-2,4,6-trien-1-amine

C10H13NO — CID 123759029

IUPAC4-ethenoxy-1-methylcyclohepta-2,4,6-trien-1-amine
SMILESC=COC1=CC=CC(C)(N)C=C1
InChIInChI=1S/C10H13NO/c1-3-12-9-5-4-7-10(2,11)8-6-9/h3-8H,1,11H2,2H3
InChIKeyYUVPUTGYWRBKAE-UHFFFAOYSA-N
MW163.22 g/mol
LogP1.87
Rot. Bonds2

About 4-ethenoxy-1-methylcyclohepta-2,4,6-trien-1-amine

4-ethenoxy-1-methylcyclohepta-2,4,6-trien-1-amine (PubChem CID 123759029) has the molecular formula C10H13NO and a molecular weight of 163.22 g/mol. Its IUPAC name is 4-ethenoxy-1-methylcyclohepta-2,4,6-trien-1-amine.

Molecular Properties

Compound Name4-ethenoxy-1-methylcyclohepta-2,4,6-trien-1-amine
PubChem CID123759029
Molecular FormulaC10H13NO
Molecular Weight163.22 g/mol
Exact Mass163.10
IUPAC Name4-ethenoxy-1-methylcyclohepta-2,4,6-trien-1-amine
SMILESC=COC1=CC=CC(C)(N)C=C1
InChIInChI=1S/C10H13NO/c1-3-12-9-5-4-7-10(2,11)8-6-9/h3-8H,1,11H2,2H3
InChIKeyYUVPUTGYWRBKAE-UHFFFAOYSA-N
XLogP1.87
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethenoxy-1-methylcyclohepta-2,4,6-trien-1-amine?
The IUPAC name of 4-ethenoxy-1-methylcyclohepta-2,4,6-trien-1-amine (CID 123759029) is 4-ethenoxy-1-methylcyclohepta-2,4,6-trien-1-amine.
What is the SMILES notation for 4-ethenoxy-1-methylcyclohepta-2,4,6-trien-1-amine?
The canonical SMILES for 4-ethenoxy-1-methylcyclohepta-2,4,6-trien-1-amine is C=COC1=CC=CC(C)(N)C=C1.
What is the InChIKey of 4-ethenoxy-1-methylcyclohepta-2,4,6-trien-1-amine?
The InChIKey is YUVPUTGYWRBKAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO/c1-3-12-9-5-4-7-10(2,11)8-6-9/h3-8H,1,11H2,2H3.
What are the key properties of 4-ethenoxy-1-methylcyclohepta-2,4,6-trien-1-amine?
4-ethenoxy-1-methylcyclohepta-2,4,6-trien-1-amine has a molecular weight of 163.22 g/mol, XLogP of 1.87, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethenoxy-1-methylcyclohepta-2,4,6-trien-1-amine is sourced from PubChem (CID 123759029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).