2-(1-aminoethyl)-5-bromo-4-methoxyphenol

C9H12BrNO2 — CID 84705553

IUPAC2-(1-aminoethyl)-5-bromo-4-methoxyphenol
SMILESCOc1cc(C(C)N)c(O)cc1Br
InChIInChI=1S/C9H12BrNO2/c1-5(11)6-3-9(13-2)7(10)4-8(6)12/h3-5,12H,11H2,1-2H3
InChIKeyUDFZPECQFYENTL-UHFFFAOYSA-N
MW246.10 g/mol
LogP2.18
Rot. Bonds2

About 2-(1-aminoethyl)-5-bromo-4-methoxyphenol

2-(1-aminoethyl)-5-bromo-4-methoxyphenol (PubChem CID 84705553) has the molecular formula C9H12BrNO2 and a molecular weight of 246.10 g/mol. Its IUPAC name is 2-(1-aminoethyl)-5-bromo-4-methoxyphenol.

Molecular Properties

Compound Name2-(1-aminoethyl)-5-bromo-4-methoxyphenol
PubChem CID84705553
Molecular FormulaC9H12BrNO2
Molecular Weight246.10 g/mol
Exact Mass245.01
IUPAC Name2-(1-aminoethyl)-5-bromo-4-methoxyphenol
SMILESCOc1cc(C(C)N)c(O)cc1Br
InChIInChI=1S/C9H12BrNO2/c1-5(11)6-3-9(13-2)7(10)4-8(6)12/h3-5,12H,11H2,1-2H3
InChIKeyUDFZPECQFYENTL-UHFFFAOYSA-N
XLogP2.18
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.10
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-1-(4-bromo-2,5-dimethoxyphenyl)propan-1-ol
CID 58644855
4-(1-aminoethyl)-2,5-dimethoxyphenol
CID 117287023
4-amino-4-(4-bromo-2-hydroxy-5-methoxyphenyl)butanoic acid
CID 117488968
(1S,2S)-1-(4-bromo-2,5-dimethoxyphenyl)-1-methoxypropan-2-amine;hydrochloride
CID 10042912
2-(4-aminobutan-2-yl)-4-bromo-5-methoxyphenol
CID 117437677
(1R,2S)-1-amino-1-(4-bromo-2,5-dimethoxyphenyl)-3-methylbutan-2-ol
CID 171265464
4-(1-aminoethyl)-5-chloro-2-methoxyphenol;hydrochloride
CID 57480108
(4R)-4-amino-4-(4-bromo-2,5-dimethoxyphenyl)butan-1-ol;hydrochloride
CID 171214742
(1R)-1-[2-(2,5-dibromo-4-methoxyphenoxy)phenyl]ethanamine
CID 79403679
1-bromo-4-[1-(4-bromo-2,5-dimethoxyphenyl)-2-methylpropyl]-2,5-dimethoxybenzene
CID 71326987
(1R)-1-(4-bromo-2,5-dimethoxyphenyl)-3-methylbutan-1-amine;hydrochloride
CID 171214707
(1S,2R)-1-amino-1-(2-bromo-4,5-dimethoxyphenyl)propan-2-ol
CID 171266626

Frequently Asked Questions

What is the IUPAC name of 2-(1-aminoethyl)-5-bromo-4-methoxyphenol?
The IUPAC name of 2-(1-aminoethyl)-5-bromo-4-methoxyphenol (CID 84705553) is 2-(1-aminoethyl)-5-bromo-4-methoxyphenol.
What is the SMILES notation for 2-(1-aminoethyl)-5-bromo-4-methoxyphenol?
The canonical SMILES for 2-(1-aminoethyl)-5-bromo-4-methoxyphenol is COc1cc(C(C)N)c(O)cc1Br.
What is the InChIKey of 2-(1-aminoethyl)-5-bromo-4-methoxyphenol?
The InChIKey is UDFZPECQFYENTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrNO2/c1-5(11)6-3-9(13-2)7(10)4-8(6)12/h3-5,12H,11H2,1-2H3.
What are the key properties of 2-(1-aminoethyl)-5-bromo-4-methoxyphenol?
2-(1-aminoethyl)-5-bromo-4-methoxyphenol has a molecular weight of 246.10 g/mol, XLogP of 2.18, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-aminoethyl)-5-bromo-4-methoxyphenol is sourced from PubChem (CID 84705553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).