2-(6-chloro-6-methylcyclohexa-2,4-dien-1-yl)ethanamine

C9H14ClN — CID 70494698

IUPAC2-(6-chloro-6-methylcyclohexa-2,4-dien-1-yl)ethanamine
SMILESCC1(Cl)C=CC=CC1CCN
InChIInChI=1S/C9H14ClN/c1-9(10)6-3-2-4-8(9)5-7-11/h2-4,6,8H,5,7,11H2,1H3
InChIKeyOPTLDRKEDKEUOH-UHFFFAOYSA-N
MW171.67 g/mol
LogP2.07
Rot. Bonds2

About 2-(6-chloro-6-methylcyclohexa-2,4-dien-1-yl)ethanamine

2-(6-chloro-6-methylcyclohexa-2,4-dien-1-yl)ethanamine (PubChem CID 70494698) has the molecular formula C9H14ClN and a molecular weight of 171.67 g/mol. Its IUPAC name is 2-(6-chloro-6-methylcyclohexa-2,4-dien-1-yl)ethanamine.

Molecular Properties

Compound Name2-(6-chloro-6-methylcyclohexa-2,4-dien-1-yl)ethanamine
PubChem CID70494698
Molecular FormulaC9H14ClN
Molecular Weight171.67 g/mol
Exact Mass171.08
IUPAC Name2-(6-chloro-6-methylcyclohexa-2,4-dien-1-yl)ethanamine
SMILESCC1(Cl)C=CC=CC1CCN
InChIInChI=1S/C9H14ClN/c1-9(10)6-3-2-4-8(9)5-7-11/h2-4,6,8H,5,7,11H2,1H3
InChIKeyOPTLDRKEDKEUOH-UHFFFAOYSA-N
XLogP2.07
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.67
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-(6-chloro-6-methylcyclohexa-2,4-dien-1-yl)ethanamine 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 2-(6-chloro-6-methylcyclohexa-2,4-dien-1-yl)ethanamine?
The IUPAC name of 2-(6-chloro-6-methylcyclohexa-2,4-dien-1-yl)ethanamine (CID 70494698) is 2-(6-chloro-6-methylcyclohexa-2,4-dien-1-yl)ethanamine.
What is the SMILES notation for 2-(6-chloro-6-methylcyclohexa-2,4-dien-1-yl)ethanamine?
The canonical SMILES for 2-(6-chloro-6-methylcyclohexa-2,4-dien-1-yl)ethanamine is CC1(Cl)C=CC=CC1CCN.
What is the InChIKey of 2-(6-chloro-6-methylcyclohexa-2,4-dien-1-yl)ethanamine?
The InChIKey is OPTLDRKEDKEUOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClN/c1-9(10)6-3-2-4-8(9)5-7-11/h2-4,6,8H,5,7,11H2,1H3.
What are the key properties of 2-(6-chloro-6-methylcyclohexa-2,4-dien-1-yl)ethanamine?
2-(6-chloro-6-methylcyclohexa-2,4-dien-1-yl)ethanamine has a molecular weight of 171.67 g/mol, XLogP of 2.07, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-6-methylcyclohexa-2,4-dien-1-yl)ethanamine is sourced from PubChem (CID 70494698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).