4-(2-bromo-3-fluoro-5,6-dimethoxyphenyl)butan-1-amine

C12H17BrFNO2 — CID 117491322

IUPAC4-(2-bromo-3-fluoro-5,6-dimethoxyphenyl)butan-1-amine
SMILESCOc1cc(F)c(Br)c(CCCCN)c1OC
InChIInChI=1S/C12H17BrFNO2/c1-16-10-7-9(14)11(13)8(12(10)17-2)5-3-4-6-15/h7H,3-6,15H2,1-2H3
InChIKeyNUAWBGREMSMROJ-UHFFFAOYSA-N
MW306.18 g/mol
LogP2.89
Rot. Bonds6

About 4-(2-bromo-3-fluoro-5,6-dimethoxyphenyl)butan-1-amine

4-(2-bromo-3-fluoro-5,6-dimethoxyphenyl)butan-1-amine (PubChem CID 117491322) has the molecular formula C12H17BrFNO2 and a molecular weight of 306.18 g/mol. Its IUPAC name is 4-(2-bromo-3-fluoro-5,6-dimethoxyphenyl)butan-1-amine.

Molecular Properties

Compound Name4-(2-bromo-3-fluoro-5,6-dimethoxyphenyl)butan-1-amine
PubChem CID117491322
Molecular FormulaC12H17BrFNO2
Molecular Weight306.18 g/mol
Exact Mass305.04
IUPAC Name4-(2-bromo-3-fluoro-5,6-dimethoxyphenyl)butan-1-amine
SMILESCOc1cc(F)c(Br)c(CCCCN)c1OC
InChIInChI=1S/C12H17BrFNO2/c1-16-10-7-9(14)11(13)8(12(10)17-2)5-3-4-6-15/h7H,3-6,15H2,1-2H3
InChIKeyNUAWBGREMSMROJ-UHFFFAOYSA-N
XLogP2.89
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.18
LogP ≤ 52.89
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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Related Compounds

4-(6-bromo-3,4-dimethoxy-2-methylphenyl)butan-1-amine
CID 117486751
4-(6-fluoro-2,3-dimethoxyphenyl)butan-1-amine
CID 117327075
3-(2-fluoro-3,5,6-trimethoxyphenyl)propan-1-amine
CID 117359859
4-(2-bromo-6-methoxy-3,5-dimethylphenyl)butan-1-amine
CID 117461392
4-(3-bromo-2-methoxy-4,6-dimethylphenyl)butan-1-amine
CID 117461386
2-(3-aminopropyl)-3-bromo-4,5-dimethoxyphenol
CID 117468532
3-(6-fluoro-2,3-dimethoxyphenyl)propan-1-amine
CID 117304223
2-(2-bromo-3-fluoro-5,6-dimethoxyphenyl)propan-1-amine
CID 117471666
O-[2-(2-bromo-3-fluoro-6-methoxy-5-methylphenyl)ethyl]hydroxylamine
CID 117445533
3-[10-(3-aminopropyl)-2,3,6,7-tetramethoxyanthracen-9-yl]propan-1-amine;dihydrochloride
CID 10390646
4-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)butan-1-amine
CID 116924825
(2-bromo-5,6-dimethoxy-3-methylphenyl)methanamine
CID 84710081

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-3-fluoro-5,6-dimethoxyphenyl)butan-1-amine?
The IUPAC name of 4-(2-bromo-3-fluoro-5,6-dimethoxyphenyl)butan-1-amine (CID 117491322) is 4-(2-bromo-3-fluoro-5,6-dimethoxyphenyl)butan-1-amine.
What is the SMILES notation for 4-(2-bromo-3-fluoro-5,6-dimethoxyphenyl)butan-1-amine?
The canonical SMILES for 4-(2-bromo-3-fluoro-5,6-dimethoxyphenyl)butan-1-amine is COc1cc(F)c(Br)c(CCCCN)c1OC.
What is the InChIKey of 4-(2-bromo-3-fluoro-5,6-dimethoxyphenyl)butan-1-amine?
The InChIKey is NUAWBGREMSMROJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrFNO2/c1-16-10-7-9(14)11(13)8(12(10)17-2)5-3-4-6-15/h7H,3-6,15H2,1-2H3.
What are the key properties of 4-(2-bromo-3-fluoro-5,6-dimethoxyphenyl)butan-1-amine?
4-(2-bromo-3-fluoro-5,6-dimethoxyphenyl)butan-1-amine has a molecular weight of 306.18 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-3-fluoro-5,6-dimethoxyphenyl)butan-1-amine is sourced from PubChem (CID 117491322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).