3-(4-bromo-3-fluorophenoxy)-2-methyl-N-propylpropan-1-amine

C13H19BrFNO — CID 65201278

IUPAC3-(4-bromo-3-fluorophenoxy)-2-methyl-N-propylpropan-1-amine
SMILESCCCNCC(C)COc1ccc(Br)c(F)c1
InChIInChI=1S/C13H19BrFNO/c1-3-6-16-8-10(2)9-17-11-4-5-12(14)13(15)7-11/h4-5,7,10,16H,3,6,8-9H2,1-2H3
InChIKeyWNOOPOLRTMIQRE-UHFFFAOYSA-N
MW304.20 g/mol
LogP3.60
Rot. Bonds7

About 3-(4-bromo-3-fluorophenoxy)-2-methyl-N-propylpropan-1-amine

3-(4-bromo-3-fluorophenoxy)-2-methyl-N-propylpropan-1-amine (PubChem CID 65201278) has the molecular formula C13H19BrFNO and a molecular weight of 304.20 g/mol. Its IUPAC name is 3-(4-bromo-3-fluorophenoxy)-2-methyl-N-propylpropan-1-amine.

Molecular Properties

Compound Name3-(4-bromo-3-fluorophenoxy)-2-methyl-N-propylpropan-1-amine
PubChem CID65201278
Molecular FormulaC13H19BrFNO
Molecular Weight304.20 g/mol
Exact Mass303.06
IUPAC Name3-(4-bromo-3-fluorophenoxy)-2-methyl-N-propylpropan-1-amine
SMILESCCCNCC(C)COc1ccc(Br)c(F)c1
InChIInChI=1S/C13H19BrFNO/c1-3-6-16-8-10(2)9-17-11-4-5-12(14)13(15)7-11/h4-5,7,10,16H,3,6,8-9H2,1-2H3
InChIKeyWNOOPOLRTMIQRE-UHFFFAOYSA-N
XLogP3.60
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 ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(4-bromo-3-fluorophenoxy)-N-tert-butyl-2-methylpropan-1-amine
CID 65201280
3-(3,4-difluorophenoxy)-N-ethyl-2-methylpropan-1-amine
CID 62486090
3-(2-fluorophenoxy)-2-methyl-N-propylpropan-1-amine
CID 62453534
N-[2-(4-bromo-3-fluorophenoxy)propyl]butan-1-amine
CID 65201064
3-(2,5-dibromo-4-methoxyphenoxy)-2-methyl-N-propylpropan-1-amine
CID 79403153
3-(2,3-dihydro-1H-inden-5-yloxy)-2-methyl-N-propylpropan-1-amine
CID 62459278
2-methyl-N-propyl-3-(4-propylphenoxy)propan-1-amine
CID 62549611
1-bromo-4-(2,2-difluoroethoxy)-2-fluorobenzene
CID 65203003
2-bromo-1-fluoro-4-(2-methylpentoxy)benzene
CID 83233407
3-(6-bromonaphthalen-2-yl)oxy-N-ethyl-2-methylpropan-1-amine
CID 62459947
1-bromo-2-fluoro-4-tetradecoxybenzene
CID 23354727
2-(4-bromo-3-fluorophenoxy)-N-butylacetamide
CID 63998462

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3-fluorophenoxy)-2-methyl-N-propylpropan-1-amine?
The IUPAC name of 3-(4-bromo-3-fluorophenoxy)-2-methyl-N-propylpropan-1-amine (CID 65201278) is 3-(4-bromo-3-fluorophenoxy)-2-methyl-N-propylpropan-1-amine.
What is the SMILES notation for 3-(4-bromo-3-fluorophenoxy)-2-methyl-N-propylpropan-1-amine?
The canonical SMILES for 3-(4-bromo-3-fluorophenoxy)-2-methyl-N-propylpropan-1-amine is CCCNCC(C)COc1ccc(Br)c(F)c1.
What is the InChIKey of 3-(4-bromo-3-fluorophenoxy)-2-methyl-N-propylpropan-1-amine?
The InChIKey is WNOOPOLRTMIQRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrFNO/c1-3-6-16-8-10(2)9-17-11-4-5-12(14)13(15)7-11/h4-5,7,10,16H,3,6,8-9H2,1-2H3.
What are the key properties of 3-(4-bromo-3-fluorophenoxy)-2-methyl-N-propylpropan-1-amine?
3-(4-bromo-3-fluorophenoxy)-2-methyl-N-propylpropan-1-amine has a molecular weight of 304.20 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3-fluorophenoxy)-2-methyl-N-propylpropan-1-amine is sourced from PubChem (CID 65201278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).