1-(2-bromo-6-fluorophenyl)-4-methoxy-N-methylbutan-1-amine

C12H17BrFNO — CID 114887116

IUPAC1-(2-bromo-6-fluorophenyl)-4-methoxy-N-methylbutan-1-amine
SMILESCNC(CCCOC)c1c(F)cccc1Br
InChIInChI=1S/C12H17BrFNO/c1-15-11(7-4-8-16-2)12-9(13)5-3-6-10(12)14/h3,5-6,11,15H,4,7-8H2,1-2H3
InChIKeyNHVYONXYYWFSKN-UHFFFAOYSA-N
MW290.18 g/mol
LogP3.28
Rot. Bonds6

About 1-(2-bromo-6-fluorophenyl)-4-methoxy-N-methylbutan-1-amine

1-(2-bromo-6-fluorophenyl)-4-methoxy-N-methylbutan-1-amine (PubChem CID 114887116) has the molecular formula C12H17BrFNO and a molecular weight of 290.18 g/mol. Its IUPAC name is 1-(2-bromo-6-fluorophenyl)-4-methoxy-N-methylbutan-1-amine.

Molecular Properties

Compound Name1-(2-bromo-6-fluorophenyl)-4-methoxy-N-methylbutan-1-amine
PubChem CID114887116
Molecular FormulaC12H17BrFNO
Molecular Weight290.18 g/mol
Exact Mass289.05
IUPAC Name1-(2-bromo-6-fluorophenyl)-4-methoxy-N-methylbutan-1-amine
SMILESCNC(CCCOC)c1c(F)cccc1Br
InChIInChI=1S/C12H17BrFNO/c1-15-11(7-4-8-16-2)12-9(13)5-3-6-10(12)14/h3,5-6,11,15H,4,7-8H2,1-2H3
InChIKeyNHVYONXYYWFSKN-UHFFFAOYSA-N
XLogP3.28
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.18
LogP ≤ 53.28
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

[1-(2-bromo-6-fluorophenyl)-4-methoxybutyl]hydrazine
CID 105280471
1-(3-bromo-2-fluorophenyl)-4-methoxy-N-methylbutan-1-amine
CID 106645629
1-(2-bromo-6-fluorophenyl)-5,5,5-trifluoro-N-methylpentan-1-amine
CID 114886948
1-(2-bromo-6-fluorophenyl)-N-ethyl-2-methoxyethanamine
CID 114887178
1-(3-bromo-2-chlorophenyl)-4-methoxy-N-methylbutan-1-amine
CID 105055045
1-(2-bromo-6-fluorophenyl)-2-(2-methoxyphenyl)-N-methylethanamine
CID 114559924
1-(4-bromophenyl)-4-methoxy-N-methylbutan-1-amine
CID 115601640
1-(2,6-difluorophenyl)-N-methyloctan-1-amine
CID 79523217
1-(2-bromo-6-fluorophenyl)-2-(5-bromothiophen-2-yl)-N-methylethanamine
CID 114887025
1-(4-bromo-3-methylphenyl)-4-methoxy-N-methylbutan-1-amine
CID 105055012
1-(2-bromo-6-fluorophenyl)-1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-N-methylmethanamine
CID 114887043
1-(2-bromo-6-fluorophenyl)-1-(2,6-dimethoxyphenyl)-N-methylmethanamine
CID 114886958

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-6-fluorophenyl)-4-methoxy-N-methylbutan-1-amine?
The IUPAC name of 1-(2-bromo-6-fluorophenyl)-4-methoxy-N-methylbutan-1-amine (CID 114887116) is 1-(2-bromo-6-fluorophenyl)-4-methoxy-N-methylbutan-1-amine.
What is the SMILES notation for 1-(2-bromo-6-fluorophenyl)-4-methoxy-N-methylbutan-1-amine?
The canonical SMILES for 1-(2-bromo-6-fluorophenyl)-4-methoxy-N-methylbutan-1-amine is CNC(CCCOC)c1c(F)cccc1Br.
What is the InChIKey of 1-(2-bromo-6-fluorophenyl)-4-methoxy-N-methylbutan-1-amine?
The InChIKey is NHVYONXYYWFSKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrFNO/c1-15-11(7-4-8-16-2)12-9(13)5-3-6-10(12)14/h3,5-6,11,15H,4,7-8H2,1-2H3.
What are the key properties of 1-(2-bromo-6-fluorophenyl)-4-methoxy-N-methylbutan-1-amine?
1-(2-bromo-6-fluorophenyl)-4-methoxy-N-methylbutan-1-amine has a molecular weight of 290.18 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-6-fluorophenyl)-4-methoxy-N-methylbutan-1-amine is sourced from PubChem (CID 114887116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).