2-[2-[(3-bromo-4,5-dimethoxyphenyl)methylamino]ethoxy]ethanol;hydrochloride

C13H21BrClNO4 — CID 17155495

IUPAC2-[2-[(3-bromo-4,5-dimethoxyphenyl)methylamino]ethoxy]ethanol;hydrochloride
SMILESCOc1cc(CNCCOCCO)cc(Br)c1OC.Cl
InChIInChI=1S/C13H20BrNO4.ClH/c1-17-12-8-10(7-11(14)13(12)18-2)9-15-3-5-19-6-4-16;/h7-8,15-16H,3-6,9H2,1-2H3;1H
InChIKeyYKJBUTBAAZSILM-UHFFFAOYSA-N
MW370.67 g/mol
LogP1.99
Rot. Bonds9

About 2-[2-[(3-bromo-4,5-dimethoxyphenyl)methylamino]ethoxy]ethanol;hydrochloride

2-[2-[(3-bromo-4,5-dimethoxyphenyl)methylamino]ethoxy]ethanol;hydrochloride (PubChem CID 17155495) has the molecular formula C13H21BrClNO4 and a molecular weight of 370.67 g/mol. Its IUPAC name is 2-[2-[(3-bromo-4,5-dimethoxyphenyl)methylamino]ethoxy]ethanol;hydrochloride.

Molecular Properties

Compound Name2-[2-[(3-bromo-4,5-dimethoxyphenyl)methylamino]ethoxy]ethanol;hydrochloride
PubChem CID17155495
Molecular FormulaC13H21BrClNO4
Molecular Weight370.67 g/mol
Exact Mass369.03
IUPAC Name2-[2-[(3-bromo-4,5-dimethoxyphenyl)methylamino]ethoxy]ethanol;hydrochloride
SMILESCOc1cc(CNCCOCCO)cc(Br)c1OC.Cl
InChIInChI=1S/C13H20BrNO4.ClH/c1-17-12-8-10(7-11(14)13(12)18-2)9-15-3-5-19-6-4-16;/h7-8,15-16H,3-6,9H2,1-2H3;1H
InChIKeyYKJBUTBAAZSILM-UHFFFAOYSA-N
XLogP1.99
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.67
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-[(3,4,5-trimethoxyphenyl)methylamino]ethoxy]ethanol
CID 17155563
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2-butoxyethanamine
CID 61170090
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2-[2-(dimethylamino)ethoxy]ethanamine
CID 103080764
2-[2-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]ethoxy]ethanol
CID 17155162
2-[2-bromo-6-methoxy-4-[(2-methoxyethylamino)methyl]phenoxy]ethanol
CID 55218721
4-[[2-(2-hydroxyethoxy)ethylamino]methyl]-2,6-dimethoxyphenol
CID 28727979
2-[2-bromo-6-methoxy-4-(propylaminomethyl)phenoxy]ethanol
CID 43622374
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride
CID 17215137
2-[2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]ethoxy]ethanol
CID 43220975
N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-2-methoxyethanamine;hydrochloride
CID 17295767
3-[(3,5-dibromo-4-methoxyphenyl)methylamino]propan-1-ol
CID 43770585
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2,2-dimethoxyethanamine
CID 54917908

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-bromo-4,5-dimethoxyphenyl)methylamino]ethoxy]ethanol;hydrochloride?
The IUPAC name of 2-[2-[(3-bromo-4,5-dimethoxyphenyl)methylamino]ethoxy]ethanol;hydrochloride (CID 17155495) is 2-[2-[(3-bromo-4,5-dimethoxyphenyl)methylamino]ethoxy]ethanol;hydrochloride.
What is the SMILES notation for 2-[2-[(3-bromo-4,5-dimethoxyphenyl)methylamino]ethoxy]ethanol;hydrochloride?
The canonical SMILES for 2-[2-[(3-bromo-4,5-dimethoxyphenyl)methylamino]ethoxy]ethanol;hydrochloride is COc1cc(CNCCOCCO)cc(Br)c1OC.Cl.
What is the InChIKey of 2-[2-[(3-bromo-4,5-dimethoxyphenyl)methylamino]ethoxy]ethanol;hydrochloride?
The InChIKey is YKJBUTBAAZSILM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO4.ClH/c1-17-12-8-10(7-11(14)13(12)18-2)9-15-3-5-19-6-4-16;/h7-8,15-16H,3-6,9H2,1-2H3;1H.
What are the key properties of 2-[2-[(3-bromo-4,5-dimethoxyphenyl)methylamino]ethoxy]ethanol;hydrochloride?
2-[2-[(3-bromo-4,5-dimethoxyphenyl)methylamino]ethoxy]ethanol;hydrochloride has a molecular weight of 370.67 g/mol, XLogP of 1.99, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-bromo-4,5-dimethoxyphenyl)methylamino]ethoxy]ethanol;hydrochloride is sourced from PubChem (CID 17155495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).