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

C12H18BrNO — CID 27047233

IUPAC3-(4-bromo-2,6-dimethylphenoxy)-N-methylpropan-1-amine
SMILESCNCCCOc1c(C)cc(Br)cc1C
InChIInChI=1S/C12H18BrNO/c1-9-7-11(13)8-10(2)12(9)15-6-4-5-14-3/h7-8,14H,4-6H2,1-3H3
InChIKeyIOPXJCHUVJINMI-UHFFFAOYSA-N
MW272.19 g/mol
LogP3.05
Rot. Bonds5

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

3-(4-bromo-2,6-dimethylphenoxy)-N-methylpropan-1-amine (PubChem CID 27047233) has the molecular formula C12H18BrNO and a molecular weight of 272.19 g/mol. Its IUPAC name is 3-(4-bromo-2,6-dimethylphenoxy)-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-(4-bromo-2,6-dimethylphenoxy)-N-methylpropan-1-amine
PubChem CID27047233
Molecular FormulaC12H18BrNO
Molecular Weight272.19 g/mol
Exact Mass271.06
IUPAC Name3-(4-bromo-2,6-dimethylphenoxy)-N-methylpropan-1-amine
SMILESCNCCCOc1c(C)cc(Br)cc1C
InChIInChI=1S/C12H18BrNO/c1-9-7-11(13)8-10(2)12(9)15-6-4-5-14-3/h7-8,14H,4-6H2,1-3H3
InChIKeyIOPXJCHUVJINMI-UHFFFAOYSA-N
XLogP3.05
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.19
LogP ≤ 53.05
H-Bond Donors ≤ 51
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-methylpropan-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

Related Compounds

5-bromo-2-[4-(4-bromo-2,6-dimethylphenoxy)butoxy]-1,3-dimethylbenzene
CID 58759064
3-(4-bromo-2,6-dimethylphenoxy)propyl-dimethylazanium
CID 2182043
1-[5-bromo-2-(4-methoxybutoxy)-3-methylphenyl]-N-methylmethanamine
CID 104647188
1-(5-bromo-3-methyl-2-octoxyphenyl)-N-methylmethanamine
CID 115960948
4-[4-bromo-2-methyl-6-(methylaminomethyl)phenoxy]butanenitrile
CID 112620093
5-[4-bromo-2-methyl-6-(methylaminomethyl)phenoxy]pentanenitrile
CID 112620091
1-(5-bromo-3-methyl-2-pent-4-enoxyphenyl)-N-methylmethanamine
CID 112619968
1-[5-bromo-2-[3-(2-methoxyethoxy)propoxy]-3-methylphenyl]-N-methylmethanamine
CID 103409144
5-bromo-2-[2-[2-(4-methoxyphenoxy)ethoxy]ethoxy]-1,3-dimethylbenzene
CID 2282940
4-amino-N-[2-(4-bromo-2,6-dimethylphenoxy)ethyl]benzenesulfonamide
CID 9157999
1-[5-bromo-3-methyl-2-(3-phenylpropoxy)phenyl]-N-methylmethanamine
CID 115960998
N-[[5-bromo-2-(3-methoxypropoxy)-3-methylphenyl]methyl]-2-methoxyethanamine
CID 115961748

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2,6-dimethylphenoxy)-N-methylpropan-1-amine?
The IUPAC name of 3-(4-bromo-2,6-dimethylphenoxy)-N-methylpropan-1-amine (CID 27047233) is 3-(4-bromo-2,6-dimethylphenoxy)-N-methylpropan-1-amine.
What is the SMILES notation for 3-(4-bromo-2,6-dimethylphenoxy)-N-methylpropan-1-amine?
The canonical SMILES for 3-(4-bromo-2,6-dimethylphenoxy)-N-methylpropan-1-amine is CNCCCOc1c(C)cc(Br)cc1C.
What is the InChIKey of 3-(4-bromo-2,6-dimethylphenoxy)-N-methylpropan-1-amine?
The InChIKey is IOPXJCHUVJINMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO/c1-9-7-11(13)8-10(2)12(9)15-6-4-5-14-3/h7-8,14H,4-6H2,1-3H3.
What are the key properties of 3-(4-bromo-2,6-dimethylphenoxy)-N-methylpropan-1-amine?
3-(4-bromo-2,6-dimethylphenoxy)-N-methylpropan-1-amine has a molecular weight of 272.19 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2,6-dimethylphenoxy)-N-methylpropan-1-amine is sourced from PubChem (CID 27047233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).