3-(4-bromo-2,6-dimethylphenoxy)-N,N-dimethylpropan-1-amine

C13H20BrNO — CID 2182044

IUPAC3-(4-bromo-2,6-dimethylphenoxy)-N,N-dimethylpropan-1-amine
SMILESCc1cc(Br)cc(C)c1OCCCN(C)C
InChIInChI=1S/C13H20BrNO/c1-10-8-12(14)9-11(2)13(10)16-7-5-6-15(3)4/h8-9H,5-7H2,1-4H3
InChIKeyVJJKBFGQOCVTRA-UHFFFAOYSA-N
MW286.21 g/mol
LogP3.40
Rot. Bonds5

About 3-(4-bromo-2,6-dimethylphenoxy)-N,N-dimethylpropan-1-amine

3-(4-bromo-2,6-dimethylphenoxy)-N,N-dimethylpropan-1-amine (PubChem CID 2182044) has the molecular formula C13H20BrNO and a molecular weight of 286.21 g/mol. Its IUPAC name is 3-(4-bromo-2,6-dimethylphenoxy)-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-(4-bromo-2,6-dimethylphenoxy)-N,N-dimethylpropan-1-amine
PubChem CID2182044
Molecular FormulaC13H20BrNO
Molecular Weight286.21 g/mol
Exact Mass285.07
IUPAC Name3-(4-bromo-2,6-dimethylphenoxy)-N,N-dimethylpropan-1-amine
SMILESCc1cc(Br)cc(C)c1OCCCN(C)C
InChIInChI=1S/C13H20BrNO/c1-10-8-12(14)9-11(2)13(10)16-7-5-6-15(3)4/h8-9H,5-7H2,1-4H3
InChIKeyVJJKBFGQOCVTRA-UHFFFAOYSA-N
XLogP3.40
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.21
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(4-bromo-2,6-dimethylphenoxy)-N,N-dimethylpropan-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 3-(4-bromo-2,6-dimethylphenoxy)-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-(4-bromo-2,6-dimethylphenoxy)-N,N-dimethylpropan-1-amine (CID 2182044) is 3-(4-bromo-2,6-dimethylphenoxy)-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-(4-bromo-2,6-dimethylphenoxy)-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-(4-bromo-2,6-dimethylphenoxy)-N,N-dimethylpropan-1-amine is Cc1cc(Br)cc(C)c1OCCCN(C)C.
What is the InChIKey of 3-(4-bromo-2,6-dimethylphenoxy)-N,N-dimethylpropan-1-amine?
The InChIKey is VJJKBFGQOCVTRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO/c1-10-8-12(14)9-11(2)13(10)16-7-5-6-15(3)4/h8-9H,5-7H2,1-4H3.
What are the key properties of 3-(4-bromo-2,6-dimethylphenoxy)-N,N-dimethylpropan-1-amine?
3-(4-bromo-2,6-dimethylphenoxy)-N,N-dimethylpropan-1-amine has a molecular weight of 286.21 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2,6-dimethylphenoxy)-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 2182044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).