1-cyclohexa-2,4-dien-1-yl-3-ethoxy-N-methylbut-3-en-2-amine

C13H21NO — CID 91280117

IUPAC1-cyclohexa-2,4-dien-1-yl-3-ethoxy-N-methylbut-3-en-2-amine
SMILESC=C(OCC)C(CC1C=CC=CC1)NC
InChIInChI=1S/C13H21NO/c1-4-15-11(2)13(14-3)10-12-8-6-5-7-9-12/h5-8,12-14H,2,4,9-10H2,1,3H3
InChIKeyKMXZXDVJKBLLMR-UHFFFAOYSA-N
MW207.32 g/mol
LogP2.65
Rot. Bonds6

About 1-cyclohexa-2,4-dien-1-yl-3-ethoxy-N-methylbut-3-en-2-amine

1-cyclohexa-2,4-dien-1-yl-3-ethoxy-N-methylbut-3-en-2-amine (PubChem CID 91280117) has the molecular formula C13H21NO and a molecular weight of 207.32 g/mol. Its IUPAC name is 1-cyclohexa-2,4-dien-1-yl-3-ethoxy-N-methylbut-3-en-2-amine.

Molecular Properties

Compound Name1-cyclohexa-2,4-dien-1-yl-3-ethoxy-N-methylbut-3-en-2-amine
PubChem CID91280117
Molecular FormulaC13H21NO
Molecular Weight207.32 g/mol
Exact Mass207.16
IUPAC Name1-cyclohexa-2,4-dien-1-yl-3-ethoxy-N-methylbut-3-en-2-amine
SMILESC=C(OCC)C(CC1C=CC=CC1)NC
InChIInChI=1S/C13H21NO/c1-4-15-11(2)13(14-3)10-12-8-6-5-7-9-12/h5-8,12-14H,2,4,9-10H2,1,3H3
InChIKeyKMXZXDVJKBLLMR-UHFFFAOYSA-N
XLogP2.65
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-cyclohexa-2,4-dien-1-yl-3-ethoxy-N-methylbut-3-en-2-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 1-cyclohexa-2,4-dien-1-yl-3-ethoxy-N-methylbut-3-en-2-amine?
The IUPAC name of 1-cyclohexa-2,4-dien-1-yl-3-ethoxy-N-methylbut-3-en-2-amine (CID 91280117) is 1-cyclohexa-2,4-dien-1-yl-3-ethoxy-N-methylbut-3-en-2-amine.
What is the SMILES notation for 1-cyclohexa-2,4-dien-1-yl-3-ethoxy-N-methylbut-3-en-2-amine?
The canonical SMILES for 1-cyclohexa-2,4-dien-1-yl-3-ethoxy-N-methylbut-3-en-2-amine is C=C(OCC)C(CC1C=CC=CC1)NC.
What is the InChIKey of 1-cyclohexa-2,4-dien-1-yl-3-ethoxy-N-methylbut-3-en-2-amine?
The InChIKey is KMXZXDVJKBLLMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO/c1-4-15-11(2)13(14-3)10-12-8-6-5-7-9-12/h5-8,12-14H,2,4,9-10H2,1,3H3.
What are the key properties of 1-cyclohexa-2,4-dien-1-yl-3-ethoxy-N-methylbut-3-en-2-amine?
1-cyclohexa-2,4-dien-1-yl-3-ethoxy-N-methylbut-3-en-2-amine has a molecular weight of 207.32 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexa-2,4-dien-1-yl-3-ethoxy-N-methylbut-3-en-2-amine is sourced from PubChem (CID 91280117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).