3-butoxy-4-methylcyclohexa-1,3-dien-1-amine

C11H19NO — CID 144761133

IUPAC3-butoxy-4-methylcyclohexa-1,3-dien-1-amine
SMILESCCCCOC1=C(C)CCC(N)=C1
InChIInChI=1S/C11H19NO/c1-3-4-7-13-11-8-10(12)6-5-9(11)2/h8H,3-7,12H2,1-2H3
InChIKeyAIRHMPHOVJJWTJ-UHFFFAOYSA-N
MW181.28 g/mol
LogP2.71
Rot. Bonds4

About 3-butoxy-4-methylcyclohexa-1,3-dien-1-amine

3-butoxy-4-methylcyclohexa-1,3-dien-1-amine (PubChem CID 144761133) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is 3-butoxy-4-methylcyclohexa-1,3-dien-1-amine.

Molecular Properties

Compound Name3-butoxy-4-methylcyclohexa-1,3-dien-1-amine
PubChem CID144761133
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Name3-butoxy-4-methylcyclohexa-1,3-dien-1-amine
SMILESCCCCOC1=C(C)CCC(N)=C1
InChIInChI=1S/C11H19NO/c1-3-4-7-13-11-8-10(12)6-5-9(11)2/h8H,3-7,12H2,1-2H3
InChIKeyAIRHMPHOVJJWTJ-UHFFFAOYSA-N
XLogP2.71
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-butoxy-4-methylcyclohexa-1,3-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 3-butoxy-4-methylcyclohexa-1,3-dien-1-amine?
The IUPAC name of 3-butoxy-4-methylcyclohexa-1,3-dien-1-amine (CID 144761133) is 3-butoxy-4-methylcyclohexa-1,3-dien-1-amine.
What is the SMILES notation for 3-butoxy-4-methylcyclohexa-1,3-dien-1-amine?
The canonical SMILES for 3-butoxy-4-methylcyclohexa-1,3-dien-1-amine is CCCCOC1=C(C)CCC(N)=C1.
What is the InChIKey of 3-butoxy-4-methylcyclohexa-1,3-dien-1-amine?
The InChIKey is AIRHMPHOVJJWTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO/c1-3-4-7-13-11-8-10(12)6-5-9(11)2/h8H,3-7,12H2,1-2H3.
What are the key properties of 3-butoxy-4-methylcyclohexa-1,3-dien-1-amine?
3-butoxy-4-methylcyclohexa-1,3-dien-1-amine has a molecular weight of 181.28 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-4-methylcyclohexa-1,3-dien-1-amine is sourced from PubChem (CID 144761133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).