1-[3-bromo-4-(3-fluoropropoxy)-5-methoxyphenyl]propan-2-amine

C13H19BrFNO2 — CID 81113782

IUPAC1-[3-bromo-4-(3-fluoropropoxy)-5-methoxyphenyl]propan-2-amine
SMILESCOc1cc(CC(C)N)cc(Br)c1OCCCF
InChIInChI=1S/C13H19BrFNO2/c1-9(16)6-10-7-11(14)13(12(8-10)17-2)18-5-3-4-15/h7-9H,3-6,16H2,1-2H3
InChIKeyNKJGLFIWWZJDGH-UHFFFAOYSA-N
MW320.20 g/mol
LogP3.09
Rot. Bonds7

About 1-[3-bromo-4-(3-fluoropropoxy)-5-methoxyphenyl]propan-2-amine

1-[3-bromo-4-(3-fluoropropoxy)-5-methoxyphenyl]propan-2-amine (PubChem CID 81113782) has the molecular formula C13H19BrFNO2 and a molecular weight of 320.20 g/mol. Its IUPAC name is 1-[3-bromo-4-(3-fluoropropoxy)-5-methoxyphenyl]propan-2-amine.

Molecular Properties

Compound Name1-[3-bromo-4-(3-fluoropropoxy)-5-methoxyphenyl]propan-2-amine
PubChem CID81113782
Molecular FormulaC13H19BrFNO2
Molecular Weight320.20 g/mol
Exact Mass319.06
IUPAC Name1-[3-bromo-4-(3-fluoropropoxy)-5-methoxyphenyl]propan-2-amine
SMILESCOc1cc(CC(C)N)cc(Br)c1OCCCF
InChIInChI=1S/C13H19BrFNO2/c1-9(16)6-10-7-11(14)13(12(8-10)17-2)18-5-3-4-15/h7-9H,3-6,16H2,1-2H3
InChIKeyNKJGLFIWWZJDGH-UHFFFAOYSA-N
XLogP3.09
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.20
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-4-(3-fluoropropoxy)-5-methoxyphenyl]propan-2-amine?
The IUPAC name of 1-[3-bromo-4-(3-fluoropropoxy)-5-methoxyphenyl]propan-2-amine (CID 81113782) is 1-[3-bromo-4-(3-fluoropropoxy)-5-methoxyphenyl]propan-2-amine.
What is the SMILES notation for 1-[3-bromo-4-(3-fluoropropoxy)-5-methoxyphenyl]propan-2-amine?
The canonical SMILES for 1-[3-bromo-4-(3-fluoropropoxy)-5-methoxyphenyl]propan-2-amine is COc1cc(CC(C)N)cc(Br)c1OCCCF.
What is the InChIKey of 1-[3-bromo-4-(3-fluoropropoxy)-5-methoxyphenyl]propan-2-amine?
The InChIKey is NKJGLFIWWZJDGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrFNO2/c1-9(16)6-10-7-11(14)13(12(8-10)17-2)18-5-3-4-15/h7-9H,3-6,16H2,1-2H3.
What are the key properties of 1-[3-bromo-4-(3-fluoropropoxy)-5-methoxyphenyl]propan-2-amine?
1-[3-bromo-4-(3-fluoropropoxy)-5-methoxyphenyl]propan-2-amine has a molecular weight of 320.20 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-4-(3-fluoropropoxy)-5-methoxyphenyl]propan-2-amine is sourced from PubChem (CID 81113782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).