4-[butyl(methyl)amino]cyclohexa-1,3-diene-1-carbaldehyde

C12H19NO — CID 156792057

IUPAC4-[butyl(methyl)amino]cyclohexa-1,3-diene-1-carbaldehyde
SMILESCCCCN(C)C1=CC=C(C=O)CC1
InChIInChI=1S/C12H19NO/c1-3-4-9-13(2)12-7-5-11(10-14)6-8-12/h5,7,10H,3-4,6,8-9H2,1-2H3
InChIKeyVCFGDMDLOGLROV-UHFFFAOYSA-N
MW193.29 g/mol
LogP2.52
Rot. Bonds5

About 4-[butyl(methyl)amino]cyclohexa-1,3-diene-1-carbaldehyde

4-[butyl(methyl)amino]cyclohexa-1,3-diene-1-carbaldehyde (PubChem CID 156792057) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is 4-[butyl(methyl)amino]cyclohexa-1,3-diene-1-carbaldehyde.

Molecular Properties

Compound Name4-[butyl(methyl)amino]cyclohexa-1,3-diene-1-carbaldehyde
PubChem CID156792057
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC Name4-[butyl(methyl)amino]cyclohexa-1,3-diene-1-carbaldehyde
SMILESCCCCN(C)C1=CC=C(C=O)CC1
InChIInChI=1S/C12H19NO/c1-3-4-9-13(2)12-7-5-11(10-14)6-8-12/h5,7,10H,3-4,6,8-9H2,1-2H3
InChIKeyVCFGDMDLOGLROV-UHFFFAOYSA-N
XLogP2.52
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[butyl(methyl)amino]cyclohexa-1,3-diene-1-carbaldehyde 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-[butyl(methyl)amino]cyclohexa-1,3-diene-1-carbaldehyde?
The IUPAC name of 4-[butyl(methyl)amino]cyclohexa-1,3-diene-1-carbaldehyde (CID 156792057) is 4-[butyl(methyl)amino]cyclohexa-1,3-diene-1-carbaldehyde.
What is the SMILES notation for 4-[butyl(methyl)amino]cyclohexa-1,3-diene-1-carbaldehyde?
The canonical SMILES for 4-[butyl(methyl)amino]cyclohexa-1,3-diene-1-carbaldehyde is CCCCN(C)C1=CC=C(C=O)CC1.
What is the InChIKey of 4-[butyl(methyl)amino]cyclohexa-1,3-diene-1-carbaldehyde?
The InChIKey is VCFGDMDLOGLROV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO/c1-3-4-9-13(2)12-7-5-11(10-14)6-8-12/h5,7,10H,3-4,6,8-9H2,1-2H3.
What are the key properties of 4-[butyl(methyl)amino]cyclohexa-1,3-diene-1-carbaldehyde?
4-[butyl(methyl)amino]cyclohexa-1,3-diene-1-carbaldehyde has a molecular weight of 193.29 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[butyl(methyl)amino]cyclohexa-1,3-diene-1-carbaldehyde is sourced from PubChem (CID 156792057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).