2-(6-bromo-3,6-dimethylcyclohexa-2,4-dien-1-yl)oxyethanamine

C10H16BrNO — CID 70466580

IUPAC2-(6-bromo-3,6-dimethylcyclohexa-2,4-dien-1-yl)oxyethanamine
SMILESCC1=CC(OCCN)C(C)(Br)C=C1
InChIInChI=1S/C10H16BrNO/c1-8-3-4-10(2,11)9(7-8)13-6-5-12/h3-4,7,9H,5-6,12H2,1-2H3
InChIKeyGXYJJIMJJGVQPX-UHFFFAOYSA-N
MW246.15 g/mol
LogP2.00
Rot. Bonds3

About 2-(6-bromo-3,6-dimethylcyclohexa-2,4-dien-1-yl)oxyethanamine

2-(6-bromo-3,6-dimethylcyclohexa-2,4-dien-1-yl)oxyethanamine (PubChem CID 70466580) has the molecular formula C10H16BrNO and a molecular weight of 246.15 g/mol. Its IUPAC name is 2-(6-bromo-3,6-dimethylcyclohexa-2,4-dien-1-yl)oxyethanamine.

Molecular Properties

Compound Name2-(6-bromo-3,6-dimethylcyclohexa-2,4-dien-1-yl)oxyethanamine
PubChem CID70466580
Molecular FormulaC10H16BrNO
Molecular Weight246.15 g/mol
Exact Mass245.04
IUPAC Name2-(6-bromo-3,6-dimethylcyclohexa-2,4-dien-1-yl)oxyethanamine
SMILESCC1=CC(OCCN)C(C)(Br)C=C1
InChIInChI=1S/C10H16BrNO/c1-8-3-4-10(2,11)9(7-8)13-6-5-12/h3-4,7,9H,5-6,12H2,1-2H3
InChIKeyGXYJJIMJJGVQPX-UHFFFAOYSA-N
XLogP2.00
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.15
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-3,6-dimethylcyclohexa-2,4-dien-1-yl)oxyethanamine?
The IUPAC name of 2-(6-bromo-3,6-dimethylcyclohexa-2,4-dien-1-yl)oxyethanamine (CID 70466580) is 2-(6-bromo-3,6-dimethylcyclohexa-2,4-dien-1-yl)oxyethanamine.
What is the SMILES notation for 2-(6-bromo-3,6-dimethylcyclohexa-2,4-dien-1-yl)oxyethanamine?
The canonical SMILES for 2-(6-bromo-3,6-dimethylcyclohexa-2,4-dien-1-yl)oxyethanamine is CC1=CC(OCCN)C(C)(Br)C=C1.
What is the InChIKey of 2-(6-bromo-3,6-dimethylcyclohexa-2,4-dien-1-yl)oxyethanamine?
The InChIKey is GXYJJIMJJGVQPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16BrNO/c1-8-3-4-10(2,11)9(7-8)13-6-5-12/h3-4,7,9H,5-6,12H2,1-2H3.
What are the key properties of 2-(6-bromo-3,6-dimethylcyclohexa-2,4-dien-1-yl)oxyethanamine?
2-(6-bromo-3,6-dimethylcyclohexa-2,4-dien-1-yl)oxyethanamine has a molecular weight of 246.15 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-3,6-dimethylcyclohexa-2,4-dien-1-yl)oxyethanamine is sourced from PubChem (CID 70466580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).