2-(1-aminoethyl)-3-bromo-4,5-dimethoxyphenol

C10H14BrNO3 — CID 84714360

IUPAC2-(1-aminoethyl)-3-bromo-4,5-dimethoxyphenol
SMILESCOc1cc(O)c(C(C)N)c(Br)c1OC
InChIInChI=1S/C10H14BrNO3/c1-5(12)8-6(13)4-7(14-2)10(15-3)9(8)11/h4-5,13H,12H2,1-3H3
InChIKeyITGKNNQWFLPXHT-UHFFFAOYSA-N
MW276.13 g/mol
LogP2.19
Rot. Bonds3

About 2-(1-aminoethyl)-3-bromo-4,5-dimethoxyphenol

2-(1-aminoethyl)-3-bromo-4,5-dimethoxyphenol (PubChem CID 84714360) has the molecular formula C10H14BrNO3 and a molecular weight of 276.13 g/mol. Its IUPAC name is 2-(1-aminoethyl)-3-bromo-4,5-dimethoxyphenol.

Molecular Properties

Compound Name2-(1-aminoethyl)-3-bromo-4,5-dimethoxyphenol
PubChem CID84714360
Molecular FormulaC10H14BrNO3
Molecular Weight276.13 g/mol
Exact Mass275.02
IUPAC Name2-(1-aminoethyl)-3-bromo-4,5-dimethoxyphenol
SMILESCOc1cc(O)c(C(C)N)c(Br)c1OC
InChIInChI=1S/C10H14BrNO3/c1-5(12)8-6(13)4-7(14-2)10(15-3)9(8)11/h4-5,13H,12H2,1-3H3
InChIKeyITGKNNQWFLPXHT-UHFFFAOYSA-N
XLogP2.19
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.13
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

1-(2-bromo-3,6-dimethoxy-4-methylphenyl)ethanamine
CID 117437629
3-(1-aminoethyl)-5-bromo-2-methoxy-4-methylphenol
CID 117403931
2-(2-bromo-3,4-dimethoxy-6-methylphenyl)propan-1-ol
CID 117467053
2-(1-aminopropan-2-yl)-3-chloro-4,5-dimethoxyphenol
CID 117366706
4-[(1S)-1-aminoethyl]-3,5-dimethoxyphenol;hydrochloride
CID 171221934
2-(3-aminopropyl)-3-bromo-4,5-dimethoxyphenol
CID 117468532
1-(3-bromo-2,4,5-trimethoxyphenyl)propan-2-amine
CID 117489390
2-amino-1-(2-bromo-6-fluoro-3,4-dimethoxyphenyl)ethanol
CID 117474365
4-(1-aminoethyl)-2,5-dimethoxyphenol
CID 117287023
2-bromo-5,6-dimethoxy-3-methylphenol
CID 84705992
2-(1-aminoethyl)-5-bromo-4-methoxyphenol
CID 84705553
6-(4-aminobutan-2-yl)-2-bromo-3,4-dimethoxyphenol
CID 117489376

Frequently Asked Questions

What is the IUPAC name of 2-(1-aminoethyl)-3-bromo-4,5-dimethoxyphenol?
The IUPAC name of 2-(1-aminoethyl)-3-bromo-4,5-dimethoxyphenol (CID 84714360) is 2-(1-aminoethyl)-3-bromo-4,5-dimethoxyphenol.
What is the SMILES notation for 2-(1-aminoethyl)-3-bromo-4,5-dimethoxyphenol?
The canonical SMILES for 2-(1-aminoethyl)-3-bromo-4,5-dimethoxyphenol is COc1cc(O)c(C(C)N)c(Br)c1OC.
What is the InChIKey of 2-(1-aminoethyl)-3-bromo-4,5-dimethoxyphenol?
The InChIKey is ITGKNNQWFLPXHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrNO3/c1-5(12)8-6(13)4-7(14-2)10(15-3)9(8)11/h4-5,13H,12H2,1-3H3.
What are the key properties of 2-(1-aminoethyl)-3-bromo-4,5-dimethoxyphenol?
2-(1-aminoethyl)-3-bromo-4,5-dimethoxyphenol has a molecular weight of 276.13 g/mol, XLogP of 2.19, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-aminoethyl)-3-bromo-4,5-dimethoxyphenol is sourced from PubChem (CID 84714360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).