5-butoxy-3,3-dimethylcyclohexa-1,5-dien-1-amine

C12H21NO — CID 140993134

IUPAC5-butoxy-3,3-dimethylcyclohexa-1,5-dien-1-amine
SMILESCCCCOC1=CC(N)=CC(C)(C)C1
InChIInChI=1S/C12H21NO/c1-4-5-6-14-11-7-10(13)8-12(2,3)9-11/h7-8H,4-6,9,13H2,1-3H3
InChIKeySZESRMIEYIZCKG-UHFFFAOYSA-N
MW195.31 g/mol
LogP2.96
Rot. Bonds4

About 5-butoxy-3,3-dimethylcyclohexa-1,5-dien-1-amine

5-butoxy-3,3-dimethylcyclohexa-1,5-dien-1-amine (PubChem CID 140993134) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is 5-butoxy-3,3-dimethylcyclohexa-1,5-dien-1-amine.

Molecular Properties

Compound Name5-butoxy-3,3-dimethylcyclohexa-1,5-dien-1-amine
PubChem CID140993134
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name5-butoxy-3,3-dimethylcyclohexa-1,5-dien-1-amine
SMILESCCCCOC1=CC(N)=CC(C)(C)C1
InChIInChI=1S/C12H21NO/c1-4-5-6-14-11-7-10(13)8-12(2,3)9-11/h7-8H,4-6,9,13H2,1-3H3
InChIKeySZESRMIEYIZCKG-UHFFFAOYSA-N
XLogP2.96
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-butoxy-3,3-dimethylcyclohexa-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 5-butoxy-3,3-dimethylcyclohexa-1,5-dien-1-amine?
The IUPAC name of 5-butoxy-3,3-dimethylcyclohexa-1,5-dien-1-amine (CID 140993134) is 5-butoxy-3,3-dimethylcyclohexa-1,5-dien-1-amine.
What is the SMILES notation for 5-butoxy-3,3-dimethylcyclohexa-1,5-dien-1-amine?
The canonical SMILES for 5-butoxy-3,3-dimethylcyclohexa-1,5-dien-1-amine is CCCCOC1=CC(N)=CC(C)(C)C1.
What is the InChIKey of 5-butoxy-3,3-dimethylcyclohexa-1,5-dien-1-amine?
The InChIKey is SZESRMIEYIZCKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO/c1-4-5-6-14-11-7-10(13)8-12(2,3)9-11/h7-8H,4-6,9,13H2,1-3H3.
What are the key properties of 5-butoxy-3,3-dimethylcyclohexa-1,5-dien-1-amine?
5-butoxy-3,3-dimethylcyclohexa-1,5-dien-1-amine has a molecular weight of 195.31 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butoxy-3,3-dimethylcyclohexa-1,5-dien-1-amine is sourced from PubChem (CID 140993134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).