6-(4-aminobutan-2-yl)-2-bromo-3,4-dimethoxyphenol

C12H18BrNO3 — CID 117489376

IUPAC6-(4-aminobutan-2-yl)-2-bromo-3,4-dimethoxyphenol
SMILESCOc1cc(C(C)CCN)c(O)c(Br)c1OC
InChIInChI=1S/C12H18BrNO3/c1-7(4-5-14)8-6-9(16-2)12(17-3)10(13)11(8)15/h6-7,15H,4-5,14H2,1-3H3
InChIKeyKYRRLMWHYTWWSL-UHFFFAOYSA-N
MW304.18 g/mol
LogP2.62
Rot. Bonds5

About 6-(4-aminobutan-2-yl)-2-bromo-3,4-dimethoxyphenol

6-(4-aminobutan-2-yl)-2-bromo-3,4-dimethoxyphenol (PubChem CID 117489376) has the molecular formula C12H18BrNO3 and a molecular weight of 304.18 g/mol. Its IUPAC name is 6-(4-aminobutan-2-yl)-2-bromo-3,4-dimethoxyphenol.

Molecular Properties

Compound Name6-(4-aminobutan-2-yl)-2-bromo-3,4-dimethoxyphenol
PubChem CID117489376
Molecular FormulaC12H18BrNO3
Molecular Weight304.18 g/mol
Exact Mass303.05
IUPAC Name6-(4-aminobutan-2-yl)-2-bromo-3,4-dimethoxyphenol
SMILESCOc1cc(C(C)CCN)c(O)c(Br)c1OC
InChIInChI=1S/C12H18BrNO3/c1-7(4-5-14)8-6-9(16-2)12(17-3)10(13)11(8)15/h6-7,15H,4-5,14H2,1-3H3
InChIKeyKYRRLMWHYTWWSL-UHFFFAOYSA-N
XLogP2.62
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.18
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-bromo-2-hydroxy-4,5-dimethoxyphenyl)butanal
CID 117487905
6-(4-aminobutan-2-yl)-2,4-difluoro-3-methoxyphenol
CID 84794194
4-(4-aminobutan-2-yl)-2-bromo-6-fluorobenzene-1,3-diol
CID 84811290
2-(4-aminobutan-2-yl)-4-bromo-5-methoxyphenol
CID 117437677
3-(2-bromo-3-fluoro-5,6-dimethoxyphenyl)butan-1-amine
CID 117491312
3-(2,4-difluoro-5-methoxyphenyl)butan-1-amine
CID 117306573
2-(1-aminopropan-2-yl)-6-bromo-3,4-dimethoxyphenol
CID 117468539
4-bromo-2-[(1R)-1,3-diaminopropyl]-6-methoxyphenol;hydrochloride
CID 171212863
3-(7-bromo-6-methoxy-1,3-benzodioxol-5-yl)butan-1-amine
CID 117486415
3-(4-aminobutan-2-yl)-4-bromo-2-fluoro-6-methoxyphenol
CID 117471634
2-bromo-6-ethyl-3,4-dimethoxyphenol
CID 84710445
3-(2,4-dimethoxy-5-propan-2-ylphenyl)butan-1-amine
CID 117382187

Frequently Asked Questions

What is the IUPAC name of 6-(4-aminobutan-2-yl)-2-bromo-3,4-dimethoxyphenol?
The IUPAC name of 6-(4-aminobutan-2-yl)-2-bromo-3,4-dimethoxyphenol (CID 117489376) is 6-(4-aminobutan-2-yl)-2-bromo-3,4-dimethoxyphenol.
What is the SMILES notation for 6-(4-aminobutan-2-yl)-2-bromo-3,4-dimethoxyphenol?
The canonical SMILES for 6-(4-aminobutan-2-yl)-2-bromo-3,4-dimethoxyphenol is COc1cc(C(C)CCN)c(O)c(Br)c1OC.
What is the InChIKey of 6-(4-aminobutan-2-yl)-2-bromo-3,4-dimethoxyphenol?
The InChIKey is KYRRLMWHYTWWSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO3/c1-7(4-5-14)8-6-9(16-2)12(17-3)10(13)11(8)15/h6-7,15H,4-5,14H2,1-3H3.
What are the key properties of 6-(4-aminobutan-2-yl)-2-bromo-3,4-dimethoxyphenol?
6-(4-aminobutan-2-yl)-2-bromo-3,4-dimethoxyphenol has a molecular weight of 304.18 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-aminobutan-2-yl)-2-bromo-3,4-dimethoxyphenol is sourced from PubChem (CID 117489376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).