N-[2-(4-bromo-3-fluorophenoxy)propyl]butan-1-amine

C13H19BrFNO — CID 65201064

IUPACN-[2-(4-bromo-3-fluorophenoxy)propyl]butan-1-amine
SMILESCCCCNCC(C)Oc1ccc(Br)c(F)c1
InChIInChI=1S/C13H19BrFNO/c1-3-4-7-16-9-10(2)17-11-5-6-12(14)13(15)8-11/h5-6,8,10,16H,3-4,7,9H2,1-2H3
InChIKeyBMQGBAXTTUZLKG-UHFFFAOYSA-N
MW304.20 g/mol
LogP3.75
Rot. Bonds7

About N-[2-(4-bromo-3-fluorophenoxy)propyl]butan-1-amine

N-[2-(4-bromo-3-fluorophenoxy)propyl]butan-1-amine (PubChem CID 65201064) has the molecular formula C13H19BrFNO and a molecular weight of 304.20 g/mol. Its IUPAC name is N-[2-(4-bromo-3-fluorophenoxy)propyl]butan-1-amine.

Molecular Properties

Compound NameN-[2-(4-bromo-3-fluorophenoxy)propyl]butan-1-amine
PubChem CID65201064
Molecular FormulaC13H19BrFNO
Molecular Weight304.20 g/mol
Exact Mass303.06
IUPAC NameN-[2-(4-bromo-3-fluorophenoxy)propyl]butan-1-amine
SMILESCCCCNCC(C)Oc1ccc(Br)c(F)c1
InChIInChI=1S/C13H19BrFNO/c1-3-4-7-16-9-10(2)17-11-5-6-12(14)13(15)8-11/h5-6,8,10,16H,3-4,7,9H2,1-2H3
InChIKeyBMQGBAXTTUZLKG-UHFFFAOYSA-N
XLogP3.75
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 ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[2-(4-bromo-3-fluorophenoxy)propyl]butan-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

N-[2-(6-bromonaphthalen-2-yl)oxypropyl]butan-1-amine
CID 63506414
N-[2-(4-fluorophenoxy)propyl]pentan-1-amine
CID 62570899
3-(4-bromo-3-fluorophenoxy)-2-methyl-N-propylpropan-1-amine
CID 65201278
2-(3,4-difluorophenoxy)-N-ethylpropan-1-amine
CID 62485370
N-[2-(2,3,4,5,6-pentafluorophenoxy)propyl]butan-1-amine
CID 62583041
N-[2-(4-bromo-3-fluorophenoxy)propyl]cyclopentanamine
CID 65201303
2-(4-bromo-3-fluorophenoxy)-N-ethyl-3-methoxypropan-1-amine
CID 103228797
N-[2-(4-butan-2-ylphenoxy)propyl]butan-1-amine
CID 107668612
N-[2-(4-chlorophenoxy)propyl]heptan-1-amine
CID 54797550
N-[2-(2,3-difluorophenoxy)propyl]butan-1-amine
CID 55142850
2-(4-bromo-3-fluorophenoxy)-N-butylacetamide
CID 63998462
N-[2-(4-bromo-3-fluorophenoxy)propyl]cyclohexanamine
CID 65201068

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromo-3-fluorophenoxy)propyl]butan-1-amine?
The IUPAC name of N-[2-(4-bromo-3-fluorophenoxy)propyl]butan-1-amine (CID 65201064) is N-[2-(4-bromo-3-fluorophenoxy)propyl]butan-1-amine.
What is the SMILES notation for N-[2-(4-bromo-3-fluorophenoxy)propyl]butan-1-amine?
The canonical SMILES for N-[2-(4-bromo-3-fluorophenoxy)propyl]butan-1-amine is CCCCNCC(C)Oc1ccc(Br)c(F)c1.
What is the InChIKey of N-[2-(4-bromo-3-fluorophenoxy)propyl]butan-1-amine?
The InChIKey is BMQGBAXTTUZLKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrFNO/c1-3-4-7-16-9-10(2)17-11-5-6-12(14)13(15)8-11/h5-6,8,10,16H,3-4,7,9H2,1-2H3.
What are the key properties of N-[2-(4-bromo-3-fluorophenoxy)propyl]butan-1-amine?
N-[2-(4-bromo-3-fluorophenoxy)propyl]butan-1-amine has a molecular weight of 304.20 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromo-3-fluorophenoxy)propyl]butan-1-amine is sourced from PubChem (CID 65201064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).