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

C13H21BrN2O3 — CID 66538635

IUPAC2-[2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]ethylamino]ethanol
SMILESCOc1cc(Br)c(CNCCNCCO)cc1OC
InChIInChI=1S/C13H21BrN2O3/c1-18-12-7-10(11(14)8-13(12)19-2)9-16-4-3-15-5-6-17/h7-8,15-17H,3-6,9H2,1-2H3
InChIKeyQSSWUAVOZMEILR-UHFFFAOYSA-N
MW333.23 g/mol
LogP1.14
Rot. Bonds9

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

2-[2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]ethylamino]ethanol (PubChem CID 66538635) has the molecular formula C13H21BrN2O3 and a molecular weight of 333.23 g/mol. Its IUPAC name is 2-[2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]ethylamino]ethanol.

Molecular Properties

Compound Name2-[2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]ethylamino]ethanol
PubChem CID66538635
Molecular FormulaC13H21BrN2O3
Molecular Weight333.23 g/mol
Exact Mass332.07
IUPAC Name2-[2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]ethylamino]ethanol
SMILESCOc1cc(Br)c(CNCCNCCO)cc1OC
InChIInChI=1S/C13H21BrN2O3/c1-18-12-7-10(11(14)8-13(12)19-2)9-16-4-3-15-5-6-17/h7-8,15-17H,3-6,9H2,1-2H3
InChIKeyQSSWUAVOZMEILR-UHFFFAOYSA-N
XLogP1.14
TPSA62.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.23
LogP ≤ 51.14
H-Bond Donors ≤ 53
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-bromo-4-ethoxy-5-methoxyphenyl)methylamino]ethanol
CID 66535713
2-[2-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylamino]ethylamino]ethanol
CID 66538313
2-[2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]ethoxy]ethanol
CID 43220975
2-[5-bromo-4-[(2-hydroxyethylamino)methyl]-2-methoxyphenoxy]acetamide
CID 2991093
N'-[(2-bromo-4,5-dimethoxyphenyl)methyl]propane-1,3-diamine
CID 60888177
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-3-methylbutan-1-amine
CID 43220432
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]but-3-en-1-amine
CID 113465465
N'-[(2-bromo-4,5-dimethoxyphenyl)methyl]butane-1,4-diamine
CID 60894723
N-[2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]ethyl]cyclopropanecarboxamide
CID 115572147
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-methylsulfonylethanamine
CID 47267472
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-3-methylsulfanylbutan-1-amine
CID 115604445
2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]-4-methylpentan-1-ol
CID 61247141

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]ethylamino]ethanol?
The IUPAC name of 2-[2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]ethylamino]ethanol (CID 66538635) is 2-[2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]ethylamino]ethanol.
What is the SMILES notation for 2-[2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]ethylamino]ethanol?
The canonical SMILES for 2-[2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]ethylamino]ethanol is COc1cc(Br)c(CNCCNCCO)cc1OC.
What is the InChIKey of 2-[2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]ethylamino]ethanol?
The InChIKey is QSSWUAVOZMEILR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2O3/c1-18-12-7-10(11(14)8-13(12)19-2)9-16-4-3-15-5-6-17/h7-8,15-17H,3-6,9H2,1-2H3.
What are the key properties of 2-[2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]ethylamino]ethanol?
2-[2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]ethylamino]ethanol has a molecular weight of 333.23 g/mol, XLogP of 1.14, 9 rotatable bonds, 3 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]ethylamino]ethanol is sourced from PubChem (CID 66538635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).