5-chloro-N,5-dimethylcyclohepta-1,3,6-trien-1-amine

C9H12ClN — CID 130273310

IUPAC5-chloro-N,5-dimethylcyclohepta-1,3,6-trien-1-amine
SMILESCNC1=CC=CC(C)(Cl)C=C1
InChIInChI=1S/C9H12ClN/c1-9(10)6-3-4-8(11-2)5-7-9/h3-7,11H,1-2H3
InChIKeyKGGCNYHQIJMAFX-UHFFFAOYSA-N
MW169.65 g/mol
LogP2.21
Rot. Bonds1

About 5-chloro-N,5-dimethylcyclohepta-1,3,6-trien-1-amine

5-chloro-N,5-dimethylcyclohepta-1,3,6-trien-1-amine (PubChem CID 130273310) has the molecular formula C9H12ClN and a molecular weight of 169.65 g/mol. Its IUPAC name is 5-chloro-N,5-dimethylcyclohepta-1,3,6-trien-1-amine.

Molecular Properties

Compound Name5-chloro-N,5-dimethylcyclohepta-1,3,6-trien-1-amine
PubChem CID130273310
Molecular FormulaC9H12ClN
Molecular Weight169.65 g/mol
Exact Mass169.07
IUPAC Name5-chloro-N,5-dimethylcyclohepta-1,3,6-trien-1-amine
SMILESCNC1=CC=CC(C)(Cl)C=C1
InChIInChI=1S/C9H12ClN/c1-9(10)6-3-4-8(11-2)5-7-9/h3-7,11H,1-2H3
InChIKeyKGGCNYHQIJMAFX-UHFFFAOYSA-N
XLogP2.21
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.65
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5-chloro-N,5-dimethylcyclohepta-1,3,6-trien-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-chloro-N,5-dimethylcyclohepta-1,3,6-trien-1-amine?
The IUPAC name of 5-chloro-N,5-dimethylcyclohepta-1,3,6-trien-1-amine (CID 130273310) is 5-chloro-N,5-dimethylcyclohepta-1,3,6-trien-1-amine.
What is the SMILES notation for 5-chloro-N,5-dimethylcyclohepta-1,3,6-trien-1-amine?
The canonical SMILES for 5-chloro-N,5-dimethylcyclohepta-1,3,6-trien-1-amine is CNC1=CC=CC(C)(Cl)C=C1.
What is the InChIKey of 5-chloro-N,5-dimethylcyclohepta-1,3,6-trien-1-amine?
The InChIKey is KGGCNYHQIJMAFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN/c1-9(10)6-3-4-8(11-2)5-7-9/h3-7,11H,1-2H3.
What are the key properties of 5-chloro-N,5-dimethylcyclohepta-1,3,6-trien-1-amine?
5-chloro-N,5-dimethylcyclohepta-1,3,6-trien-1-amine has a molecular weight of 169.65 g/mol, XLogP of 2.21, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N,5-dimethylcyclohepta-1,3,6-trien-1-amine is sourced from PubChem (CID 130273310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).