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

C13H20BrNO4 — CID 43220975

IUPAC2-[2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]ethoxy]ethanol
SMILESCOc1cc(Br)c(CNCCOCCO)cc1OC
InChIInChI=1S/C13H20BrNO4/c1-17-12-7-10(11(14)8-13(12)18-2)9-15-3-5-19-6-4-16/h7-8,15-16H,3-6,9H2,1-2H3
InChIKeyKSQBMSWYVKYNFT-UHFFFAOYSA-N
MW334.21 g/mol
LogP1.56
Rot. Bonds9

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

2-[2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]ethoxy]ethanol (PubChem CID 43220975) has the molecular formula C13H20BrNO4 and a molecular weight of 334.21 g/mol. Its IUPAC name is 2-[2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]ethoxy]ethanol.

Molecular Properties

Compound Name2-[2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]ethoxy]ethanol
PubChem CID43220975
Molecular FormulaC13H20BrNO4
Molecular Weight334.21 g/mol
Exact Mass333.06
IUPAC Name2-[2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]ethoxy]ethanol
SMILESCOc1cc(Br)c(CNCCOCCO)cc1OC
InChIInChI=1S/C13H20BrNO4/c1-17-12-7-10(11(14)8-13(12)18-2)9-15-3-5-19-6-4-16/h7-8,15-16H,3-6,9H2,1-2H3
InChIKeyKSQBMSWYVKYNFT-UHFFFAOYSA-N
XLogP1.56
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.21
LogP ≤ 51.56
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-[(2-bromo-4,5-diethoxyphenyl)methylamino]ethoxy]ethanol
CID 66533831
2-[2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]ethylamino]ethanol
CID 66538635
2-[2-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]ethoxy]ethanol
CID 66535164
2-[2-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]ethoxy]ethanol
CID 66534836
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-3-(2-methoxyethoxy)propan-1-amine
CID 43225544
2-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylamino]ethanol
CID 66535713
2-[2-[(4,5-dimethoxy-2-phenylphenyl)methylamino]ethoxy]ethanol
CID 119111857
2-[2-[(3-bromo-4,5-dimethoxyphenyl)methylamino]ethoxy]ethanol;hydrochloride
CID 17155495
5-bromo-2-methoxy-4-[(2-methoxyethylamino)methyl]phenol
CID 115625537
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-3-methylbutan-1-amine
CID 43220432
N'-[(2-bromo-4,5-dimethoxyphenyl)methyl]propane-1,3-diamine
CID 60888177
2-[2-[(2-bromo-4-chlorophenyl)methylamino]ethoxy]ethanol
CID 81496345

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]ethoxy]ethanol?
The IUPAC name of 2-[2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]ethoxy]ethanol (CID 43220975) is 2-[2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]ethoxy]ethanol.
What is the SMILES notation for 2-[2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]ethoxy]ethanol?
The canonical SMILES for 2-[2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]ethoxy]ethanol is COc1cc(Br)c(CNCCOCCO)cc1OC.
What is the InChIKey of 2-[2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]ethoxy]ethanol?
The InChIKey is KSQBMSWYVKYNFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO4/c1-17-12-7-10(11(14)8-13(12)18-2)9-15-3-5-19-6-4-16/h7-8,15-16H,3-6,9H2,1-2H3.
What are the key properties of 2-[2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]ethoxy]ethanol?
2-[2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]ethoxy]ethanol has a molecular weight of 334.21 g/mol, XLogP of 1.56, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]ethoxy]ethanol is sourced from PubChem (CID 43220975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).