3-(3-bromo-4-fluorophenyl)-N-(2-methoxyethyl)-2,2-dimethylpropan-1-amine

C14H21BrFNO — CID 55106685

IUPAC3-(3-bromo-4-fluorophenyl)-N-(2-methoxyethyl)-2,2-dimethylpropan-1-amine
SMILESCOCCNCC(C)(C)Cc1ccc(F)c(Br)c1
InChIInChI=1S/C14H21BrFNO/c1-14(2,10-17-6-7-18-3)9-11-4-5-13(16)12(15)8-11/h4-5,8,17H,6-7,9-10H2,1-3H3
InChIKeyIRMMDZOTKLFDLV-UHFFFAOYSA-N
MW318.23 g/mol
LogP3.39
Rot. Bonds7

About 3-(3-bromo-4-fluorophenyl)-N-(2-methoxyethyl)-2,2-dimethylpropan-1-amine

3-(3-bromo-4-fluorophenyl)-N-(2-methoxyethyl)-2,2-dimethylpropan-1-amine (PubChem CID 55106685) has the molecular formula C14H21BrFNO and a molecular weight of 318.23 g/mol. Its IUPAC name is 3-(3-bromo-4-fluorophenyl)-N-(2-methoxyethyl)-2,2-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-(3-bromo-4-fluorophenyl)-N-(2-methoxyethyl)-2,2-dimethylpropan-1-amine
PubChem CID55106685
Molecular FormulaC14H21BrFNO
Molecular Weight318.23 g/mol
Exact Mass317.08
IUPAC Name3-(3-bromo-4-fluorophenyl)-N-(2-methoxyethyl)-2,2-dimethylpropan-1-amine
SMILESCOCCNCC(C)(C)Cc1ccc(F)c(Br)c1
InChIInChI=1S/C14H21BrFNO/c1-14(2,10-17-6-7-18-3)9-11-4-5-13(16)12(15)8-11/h4-5,8,17H,6-7,9-10H2,1-3H3
InChIKeyIRMMDZOTKLFDLV-UHFFFAOYSA-N
XLogP3.39
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.23
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(3-bromo-4-fluorophenyl)-N-(2-methoxyethyl)-2,2-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-(3-bromo-4-fluorophenyl)-N-(2-methoxyethyl)-2,2-dimethylpropan-1-amine?
The IUPAC name of 3-(3-bromo-4-fluorophenyl)-N-(2-methoxyethyl)-2,2-dimethylpropan-1-amine (CID 55106685) is 3-(3-bromo-4-fluorophenyl)-N-(2-methoxyethyl)-2,2-dimethylpropan-1-amine.
What is the SMILES notation for 3-(3-bromo-4-fluorophenyl)-N-(2-methoxyethyl)-2,2-dimethylpropan-1-amine?
The canonical SMILES for 3-(3-bromo-4-fluorophenyl)-N-(2-methoxyethyl)-2,2-dimethylpropan-1-amine is COCCNCC(C)(C)Cc1ccc(F)c(Br)c1.
What is the InChIKey of 3-(3-bromo-4-fluorophenyl)-N-(2-methoxyethyl)-2,2-dimethylpropan-1-amine?
The InChIKey is IRMMDZOTKLFDLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrFNO/c1-14(2,10-17-6-7-18-3)9-11-4-5-13(16)12(15)8-11/h4-5,8,17H,6-7,9-10H2,1-3H3.
What are the key properties of 3-(3-bromo-4-fluorophenyl)-N-(2-methoxyethyl)-2,2-dimethylpropan-1-amine?
3-(3-bromo-4-fluorophenyl)-N-(2-methoxyethyl)-2,2-dimethylpropan-1-amine has a molecular weight of 318.23 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-fluorophenyl)-N-(2-methoxyethyl)-2,2-dimethylpropan-1-amine is sourced from PubChem (CID 55106685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).