2-[4-(4-bromo-2-methylphenoxy)butylamino]ethanol

C13H20BrNO2 — CID 2923219

IUPAC2-[4-(4-bromo-2-methylphenoxy)butylamino]ethanol
SMILESCc1cc(Br)ccc1OCCCCNCCO
InChIInChI=1S/C13H20BrNO2/c1-11-10-12(14)4-5-13(11)17-9-3-2-6-15-7-8-16/h4-5,10,15-16H,2-3,6-9H2,1H3
InChIKeySOHYSAFTNSGPSU-UHFFFAOYSA-N
MW302.21 g/mol
LogP2.50
Rot. Bonds8

About 2-[4-(4-bromo-2-methylphenoxy)butylamino]ethanol

2-[4-(4-bromo-2-methylphenoxy)butylamino]ethanol (PubChem CID 2923219) has the molecular formula C13H20BrNO2 and a molecular weight of 302.21 g/mol. Its IUPAC name is 2-[4-(4-bromo-2-methylphenoxy)butylamino]ethanol.

Molecular Properties

Compound Name2-[4-(4-bromo-2-methylphenoxy)butylamino]ethanol
PubChem CID2923219
Molecular FormulaC13H20BrNO2
Molecular Weight302.21 g/mol
Exact Mass301.07
IUPAC Name2-[4-(4-bromo-2-methylphenoxy)butylamino]ethanol
SMILESCc1cc(Br)ccc1OCCCCNCCO
InChIInChI=1S/C13H20BrNO2/c1-11-10-12(14)4-5-13(11)17-9-3-2-6-15-7-8-16/h4-5,10,15-16H,2-3,6-9H2,1H3
InChIKeySOHYSAFTNSGPSU-UHFFFAOYSA-N
XLogP2.50
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 ≤ 52.50
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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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-bromo-2-methylphenoxy)butylamino]ethanol?
The IUPAC name of 2-[4-(4-bromo-2-methylphenoxy)butylamino]ethanol (CID 2923219) is 2-[4-(4-bromo-2-methylphenoxy)butylamino]ethanol.
What is the SMILES notation for 2-[4-(4-bromo-2-methylphenoxy)butylamino]ethanol?
The canonical SMILES for 2-[4-(4-bromo-2-methylphenoxy)butylamino]ethanol is Cc1cc(Br)ccc1OCCCCNCCO.
What is the InChIKey of 2-[4-(4-bromo-2-methylphenoxy)butylamino]ethanol?
The InChIKey is SOHYSAFTNSGPSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO2/c1-11-10-12(14)4-5-13(11)17-9-3-2-6-15-7-8-16/h4-5,10,15-16H,2-3,6-9H2,1H3.
What are the key properties of 2-[4-(4-bromo-2-methylphenoxy)butylamino]ethanol?
2-[4-(4-bromo-2-methylphenoxy)butylamino]ethanol has a molecular weight of 302.21 g/mol, XLogP of 2.50, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-bromo-2-methylphenoxy)butylamino]ethanol is sourced from PubChem (CID 2923219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).