4-ethoxy-4-methoxycyclohexa-1,5-dien-1-amine

C9H15NO2 — CID 66657945

IUPAC4-ethoxy-4-methoxycyclohexa-1,5-dien-1-amine
SMILESCCOC1(OC)C=CC(N)=CC1
InChIInChI=1S/C9H15NO2/c1-3-12-9(11-2)6-4-8(10)5-7-9/h4-6H,3,7,10H2,1-2H3
InChIKeyVUVSPPNEKMQHAB-UHFFFAOYSA-N
MW169.22 g/mol
LogP1.17
Rot. Bonds3

About 4-ethoxy-4-methoxycyclohexa-1,5-dien-1-amine

4-ethoxy-4-methoxycyclohexa-1,5-dien-1-amine (PubChem CID 66657945) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is 4-ethoxy-4-methoxycyclohexa-1,5-dien-1-amine.

Molecular Properties

Compound Name4-ethoxy-4-methoxycyclohexa-1,5-dien-1-amine
PubChem CID66657945
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name4-ethoxy-4-methoxycyclohexa-1,5-dien-1-amine
SMILESCCOC1(OC)C=CC(N)=CC1
InChIInChI=1S/C9H15NO2/c1-3-12-9(11-2)6-4-8(10)5-7-9/h4-6H,3,7,10H2,1-2H3
InChIKeyVUVSPPNEKMQHAB-UHFFFAOYSA-N
XLogP1.17
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 4-ethoxy-4-methoxycyclohexa-1,5-dien-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-4-methoxycyclohexa-1,5-dien-1-amine?
The IUPAC name of 4-ethoxy-4-methoxycyclohexa-1,5-dien-1-amine (CID 66657945) is 4-ethoxy-4-methoxycyclohexa-1,5-dien-1-amine.
What is the SMILES notation for 4-ethoxy-4-methoxycyclohexa-1,5-dien-1-amine?
The canonical SMILES for 4-ethoxy-4-methoxycyclohexa-1,5-dien-1-amine is CCOC1(OC)C=CC(N)=CC1.
What is the InChIKey of 4-ethoxy-4-methoxycyclohexa-1,5-dien-1-amine?
The InChIKey is VUVSPPNEKMQHAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2/c1-3-12-9(11-2)6-4-8(10)5-7-9/h4-6H,3,7,10H2,1-2H3.
What are the key properties of 4-ethoxy-4-methoxycyclohexa-1,5-dien-1-amine?
4-ethoxy-4-methoxycyclohexa-1,5-dien-1-amine has a molecular weight of 169.22 g/mol, XLogP of 1.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-4-methoxycyclohexa-1,5-dien-1-amine is sourced from PubChem (CID 66657945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).