4-[(5-bromo-2-fluorophenyl)methoxy]-N-methylbutan-1-amine

C12H17BrFNO — CID 20662459

IUPAC4-[(5-bromo-2-fluorophenyl)methoxy]-N-methylbutan-1-amine
SMILESCNCCCCOCc1cc(Br)ccc1F
InChIInChI=1S/C12H17BrFNO/c1-15-6-2-3-7-16-9-10-8-11(13)4-5-12(10)14/h4-5,8,15H,2-3,6-7,9H2,1H3
InChIKeyOXTKNALTOMLPQX-UHFFFAOYSA-N
MW290.18 g/mol
LogP3.10
Rot. Bonds7

About 4-[(5-bromo-2-fluorophenyl)methoxy]-N-methylbutan-1-amine

4-[(5-bromo-2-fluorophenyl)methoxy]-N-methylbutan-1-amine (PubChem CID 20662459) has the molecular formula C12H17BrFNO and a molecular weight of 290.18 g/mol. Its IUPAC name is 4-[(5-bromo-2-fluorophenyl)methoxy]-N-methylbutan-1-amine.

Molecular Properties

Compound Name4-[(5-bromo-2-fluorophenyl)methoxy]-N-methylbutan-1-amine
PubChem CID20662459
Molecular FormulaC12H17BrFNO
Molecular Weight290.18 g/mol
Exact Mass289.05
IUPAC Name4-[(5-bromo-2-fluorophenyl)methoxy]-N-methylbutan-1-amine
SMILESCNCCCCOCc1cc(Br)ccc1F
InChIInChI=1S/C12H17BrFNO/c1-15-6-2-3-7-16-9-10-8-11(13)4-5-12(10)14/h4-5,8,15H,2-3,6-7,9H2,1H3
InChIKeyOXTKNALTOMLPQX-UHFFFAOYSA-N
XLogP3.10
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.18
LogP ≤ 53.10
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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Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-2-fluorophenyl)methoxy]-N-methylbutan-1-amine?
The IUPAC name of 4-[(5-bromo-2-fluorophenyl)methoxy]-N-methylbutan-1-amine (CID 20662459) is 4-[(5-bromo-2-fluorophenyl)methoxy]-N-methylbutan-1-amine.
What is the SMILES notation for 4-[(5-bromo-2-fluorophenyl)methoxy]-N-methylbutan-1-amine?
The canonical SMILES for 4-[(5-bromo-2-fluorophenyl)methoxy]-N-methylbutan-1-amine is CNCCCCOCc1cc(Br)ccc1F.
What is the InChIKey of 4-[(5-bromo-2-fluorophenyl)methoxy]-N-methylbutan-1-amine?
The InChIKey is OXTKNALTOMLPQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrFNO/c1-15-6-2-3-7-16-9-10-8-11(13)4-5-12(10)14/h4-5,8,15H,2-3,6-7,9H2,1H3.
What are the key properties of 4-[(5-bromo-2-fluorophenyl)methoxy]-N-methylbutan-1-amine?
4-[(5-bromo-2-fluorophenyl)methoxy]-N-methylbutan-1-amine has a molecular weight of 290.18 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-2-fluorophenyl)methoxy]-N-methylbutan-1-amine is sourced from PubChem (CID 20662459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).