N-[(2-bromo-4-fluorophenyl)methyl]-2-(2-methylpropoxy)ethanamine

C13H19BrFNO — CID 115732113

IUPACN-[(2-bromo-4-fluorophenyl)methyl]-2-(2-methylpropoxy)ethanamine
SMILESCC(C)COCCNCc1ccc(F)cc1Br
InChIInChI=1S/C13H19BrFNO/c1-10(2)9-17-6-5-16-8-11-3-4-12(15)7-13(11)14/h3-4,7,10,16H,5-6,8-9H2,1-2H3
InChIKeyGMLYPVQWAKFRGU-UHFFFAOYSA-N
MW304.20 g/mol
LogP3.35
Rot. Bonds7

About N-[(2-bromo-4-fluorophenyl)methyl]-2-(2-methylpropoxy)ethanamine

N-[(2-bromo-4-fluorophenyl)methyl]-2-(2-methylpropoxy)ethanamine (PubChem CID 115732113) has the molecular formula C13H19BrFNO and a molecular weight of 304.20 g/mol. Its IUPAC name is N-[(2-bromo-4-fluorophenyl)methyl]-2-(2-methylpropoxy)ethanamine.

Molecular Properties

Compound NameN-[(2-bromo-4-fluorophenyl)methyl]-2-(2-methylpropoxy)ethanamine
PubChem CID115732113
Molecular FormulaC13H19BrFNO
Molecular Weight304.20 g/mol
Exact Mass303.06
IUPAC NameN-[(2-bromo-4-fluorophenyl)methyl]-2-(2-methylpropoxy)ethanamine
SMILESCC(C)COCCNCc1ccc(F)cc1Br
InChIInChI=1S/C13H19BrFNO/c1-10(2)9-17-6-5-16-8-11-3-4-12(15)7-13(11)14/h3-4,7,10,16H,5-6,8-9H2,1-2H3
InChIKeyGMLYPVQWAKFRGU-UHFFFAOYSA-N
XLogP3.35
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.20
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[(2-bromo-4-fluorophenyl)methyl]-2-(2-methylpropoxy)ethanamine 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

N-[(4-fluoro-2-methylphenyl)methyl]-3-(2-methylpropoxy)propan-1-amine
CID 62134218
N-[2-[(2-bromo-4-fluorophenyl)methylamino]ethyl]-2-methylpropanamide
CID 103608711
N-[(2-bromo-4-fluorophenyl)methyl]-2,3-dimethoxypropan-1-amine
CID 113368914
N-[(2-bromo-4-fluorophenyl)methyl]-2,3-dimethylbutan-1-amine
CID 64568536
N-[(4-bromo-2-fluorophenyl)methyl]-3-(2-methylpropoxy)propan-1-amine
CID 43242879
2-[(2-bromo-4-fluorophenyl)methylamino]ethanol
CID 43416404
2-[3-[(2-bromo-4-fluorophenyl)methylamino]propoxy]ethanol
CID 103992524
N-[(2-bromo-4-fluorophenyl)methyl]pentan-1-amine
CID 28569077
N-[(2-chloro-4-fluorophenyl)methyl]-2-(2,2-difluoroethoxy)ethanamine
CID 103081168
N-[(2-bromo-5-fluorophenyl)methyl]-2-propoxyethanamine
CID 106451724
N-[[5-fluoro-2-[2-(2-methylpropoxy)ethoxy]phenyl]methyl]propan-1-amine
CID 107695842
N-[(4-bromophenyl)methyl]-2-(2-methylpropoxy)ethanamine
CID 115584556

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-4-fluorophenyl)methyl]-2-(2-methylpropoxy)ethanamine?
The IUPAC name of N-[(2-bromo-4-fluorophenyl)methyl]-2-(2-methylpropoxy)ethanamine (CID 115732113) is N-[(2-bromo-4-fluorophenyl)methyl]-2-(2-methylpropoxy)ethanamine.
What is the SMILES notation for N-[(2-bromo-4-fluorophenyl)methyl]-2-(2-methylpropoxy)ethanamine?
The canonical SMILES for N-[(2-bromo-4-fluorophenyl)methyl]-2-(2-methylpropoxy)ethanamine is CC(C)COCCNCc1ccc(F)cc1Br.
What is the InChIKey of N-[(2-bromo-4-fluorophenyl)methyl]-2-(2-methylpropoxy)ethanamine?
The InChIKey is GMLYPVQWAKFRGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrFNO/c1-10(2)9-17-6-5-16-8-11-3-4-12(15)7-13(11)14/h3-4,7,10,16H,5-6,8-9H2,1-2H3.
What are the key properties of N-[(2-bromo-4-fluorophenyl)methyl]-2-(2-methylpropoxy)ethanamine?
N-[(2-bromo-4-fluorophenyl)methyl]-2-(2-methylpropoxy)ethanamine has a molecular weight of 304.20 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-4-fluorophenyl)methyl]-2-(2-methylpropoxy)ethanamine is sourced from PubChem (CID 115732113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).