2-(1-bromocyclohexa-2,4-dien-1-yl)oxy-N,N-dimethylethanamine

C10H16BrNO — CID 67925311

IUPAC2-(1-bromocyclohexa-2,4-dien-1-yl)oxy-N,N-dimethylethanamine
SMILESCN(C)CCOC1(Br)C=CC=CC1
InChIInChI=1S/C10H16BrNO/c1-12(2)8-9-13-10(11)6-4-3-5-7-10/h3-6H,7-9H2,1-2H3
InChIKeyFTWZFFIPYZEWCT-UHFFFAOYSA-N
MW246.15 g/mol
LogP2.17
Rot. Bonds4

About 2-(1-bromocyclohexa-2,4-dien-1-yl)oxy-N,N-dimethylethanamine

2-(1-bromocyclohexa-2,4-dien-1-yl)oxy-N,N-dimethylethanamine (PubChem CID 67925311) has the molecular formula C10H16BrNO and a molecular weight of 246.15 g/mol. Its IUPAC name is 2-(1-bromocyclohexa-2,4-dien-1-yl)oxy-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-(1-bromocyclohexa-2,4-dien-1-yl)oxy-N,N-dimethylethanamine
PubChem CID67925311
Molecular FormulaC10H16BrNO
Molecular Weight246.15 g/mol
Exact Mass245.04
IUPAC Name2-(1-bromocyclohexa-2,4-dien-1-yl)oxy-N,N-dimethylethanamine
SMILESCN(C)CCOC1(Br)C=CC=CC1
InChIInChI=1S/C10H16BrNO/c1-12(2)8-9-13-10(11)6-4-3-5-7-10/h3-6H,7-9H2,1-2H3
InChIKeyFTWZFFIPYZEWCT-UHFFFAOYSA-N
XLogP2.17
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.15
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(1-bromocyclohexa-2,4-dien-1-yl)oxy-N,N-dimethylethanamine 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-(1-bromocyclohexa-2,4-dien-1-yl)oxy-N,N-dimethylethanamine?
The IUPAC name of 2-(1-bromocyclohexa-2,4-dien-1-yl)oxy-N,N-dimethylethanamine (CID 67925311) is 2-(1-bromocyclohexa-2,4-dien-1-yl)oxy-N,N-dimethylethanamine.
What is the SMILES notation for 2-(1-bromocyclohexa-2,4-dien-1-yl)oxy-N,N-dimethylethanamine?
The canonical SMILES for 2-(1-bromocyclohexa-2,4-dien-1-yl)oxy-N,N-dimethylethanamine is CN(C)CCOC1(Br)C=CC=CC1.
What is the InChIKey of 2-(1-bromocyclohexa-2,4-dien-1-yl)oxy-N,N-dimethylethanamine?
The InChIKey is FTWZFFIPYZEWCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16BrNO/c1-12(2)8-9-13-10(11)6-4-3-5-7-10/h3-6H,7-9H2,1-2H3.
What are the key properties of 2-(1-bromocyclohexa-2,4-dien-1-yl)oxy-N,N-dimethylethanamine?
2-(1-bromocyclohexa-2,4-dien-1-yl)oxy-N,N-dimethylethanamine has a molecular weight of 246.15 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-bromocyclohexa-2,4-dien-1-yl)oxy-N,N-dimethylethanamine is sourced from PubChem (CID 67925311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).