2-[3-[(2-bromo-4-methylphenyl)methylamino]propoxy]ethanol

C13H20BrNO2 — CID 103992462

IUPAC2-[3-[(2-bromo-4-methylphenyl)methylamino]propoxy]ethanol
SMILESCc1ccc(CNCCCOCCO)c(Br)c1
InChIInChI=1S/C13H20BrNO2/c1-11-3-4-12(13(14)9-11)10-15-5-2-7-17-8-6-16/h3-4,9,15-16H,2,5-8,10H2,1H3
InChIKeyLVPUOGWNJRCKFJ-UHFFFAOYSA-N
MW302.21 g/mol
LogP2.25
Rot. Bonds8

About 2-[3-[(2-bromo-4-methylphenyl)methylamino]propoxy]ethanol

2-[3-[(2-bromo-4-methylphenyl)methylamino]propoxy]ethanol (PubChem CID 103992462) has the molecular formula C13H20BrNO2 and a molecular weight of 302.21 g/mol. Its IUPAC name is 2-[3-[(2-bromo-4-methylphenyl)methylamino]propoxy]ethanol.

Molecular Properties

Compound Name2-[3-[(2-bromo-4-methylphenyl)methylamino]propoxy]ethanol
PubChem CID103992462
Molecular FormulaC13H20BrNO2
Molecular Weight302.21 g/mol
Exact Mass301.07
IUPAC Name2-[3-[(2-bromo-4-methylphenyl)methylamino]propoxy]ethanol
SMILESCc1ccc(CNCCCOCCO)c(Br)c1
InChIInChI=1S/C13H20BrNO2/c1-11-3-4-12(13(14)9-11)10-15-5-2-7-17-8-6-16/h3-4,9,15-16H,2,5-8,10H2,1H3
InChIKeyLVPUOGWNJRCKFJ-UHFFFAOYSA-N
XLogP2.25
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.21
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[(2-chloro-4-methylphenyl)methylamino]propoxy]ethanol
CID 106309804
2-[3-[(2-bromo-4-fluorophenyl)methylamino]propoxy]ethanol
CID 103992524
2-[2-[(2-chloro-4-methylphenyl)methylamino]ethoxy]ethanol
CID 106862592
N-[(2-bromo-4-methylphenyl)methyl]-3-(oxolan-2-ylmethoxy)propan-1-amine
CID 115556603
2-[2-[(2-bromo-4-chlorophenyl)methylamino]ethoxy]ethanol
CID 81496345
2-[3-[(3,5-dimethylphenyl)methylamino]propoxy]ethanol
CID 103992424
2-[3-[(2,4,5-trifluorophenyl)methylamino]propoxy]ethanol
CID 103992547
2-[3-[(2-chlorophenyl)methylamino]propoxy]ethanol
CID 103992721
2-[2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]ethoxy]ethanol
CID 43220975
methyl 3-bromo-4-[(4-hydroxybutylamino)methyl]benzoate
CID 106841871
2-[(2-bromo-4-methylphenyl)methylamino]propane-1,3-diol
CID 75525246
N-[(2-bromo-4-methylphenyl)methyl]pent-3-yn-1-amine
CID 115978395

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-bromo-4-methylphenyl)methylamino]propoxy]ethanol?
The IUPAC name of 2-[3-[(2-bromo-4-methylphenyl)methylamino]propoxy]ethanol (CID 103992462) is 2-[3-[(2-bromo-4-methylphenyl)methylamino]propoxy]ethanol.
What is the SMILES notation for 2-[3-[(2-bromo-4-methylphenyl)methylamino]propoxy]ethanol?
The canonical SMILES for 2-[3-[(2-bromo-4-methylphenyl)methylamino]propoxy]ethanol is Cc1ccc(CNCCCOCCO)c(Br)c1.
What is the InChIKey of 2-[3-[(2-bromo-4-methylphenyl)methylamino]propoxy]ethanol?
The InChIKey is LVPUOGWNJRCKFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO2/c1-11-3-4-12(13(14)9-11)10-15-5-2-7-17-8-6-16/h3-4,9,15-16H,2,5-8,10H2,1H3.
What are the key properties of 2-[3-[(2-bromo-4-methylphenyl)methylamino]propoxy]ethanol?
2-[3-[(2-bromo-4-methylphenyl)methylamino]propoxy]ethanol has a molecular weight of 302.21 g/mol, XLogP of 2.25, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-bromo-4-methylphenyl)methylamino]propoxy]ethanol is sourced from PubChem (CID 103992462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).