1-[3-(aminomethyl)oxolan-3-yl]-1-(2-bromophenyl)ethanol

C13H18BrNO2 — CID 79126820

IUPAC1-[3-(aminomethyl)oxolan-3-yl]-1-(2-bromophenyl)ethanol
SMILESCC(O)(c1ccccc1Br)C1(CN)CCOC1
InChIInChI=1S/C13H18BrNO2/c1-12(16,10-4-2-3-5-11(10)14)13(8-15)6-7-17-9-13/h2-5,16H,6-9,15H2,1H3
InChIKeyOIBAEWBJJYMIEK-UHFFFAOYSA-N
MW300.20 g/mol
LogP2.02
Rot. Bonds3

About 1-[3-(aminomethyl)oxolan-3-yl]-1-(2-bromophenyl)ethanol

1-[3-(aminomethyl)oxolan-3-yl]-1-(2-bromophenyl)ethanol (PubChem CID 79126820) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is 1-[3-(aminomethyl)oxolan-3-yl]-1-(2-bromophenyl)ethanol.

Molecular Properties

Compound Name1-[3-(aminomethyl)oxolan-3-yl]-1-(2-bromophenyl)ethanol
PubChem CID79126820
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC Name1-[3-(aminomethyl)oxolan-3-yl]-1-(2-bromophenyl)ethanol
SMILESCC(O)(c1ccccc1Br)C1(CN)CCOC1
InChIInChI=1S/C13H18BrNO2/c1-12(16,10-4-2-3-5-11(10)14)13(8-15)6-7-17-9-13/h2-5,16H,6-9,15H2,1H3
InChIKeyOIBAEWBJJYMIEK-UHFFFAOYSA-N
XLogP2.02
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[3-(aminomethyl)oxolan-3-yl]-1-(2-bromophenyl)ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)oxolan-3-yl]-1-(2-bromophenyl)ethanol?
The IUPAC name of 1-[3-(aminomethyl)oxolan-3-yl]-1-(2-bromophenyl)ethanol (CID 79126820) is 1-[3-(aminomethyl)oxolan-3-yl]-1-(2-bromophenyl)ethanol.
What is the SMILES notation for 1-[3-(aminomethyl)oxolan-3-yl]-1-(2-bromophenyl)ethanol?
The canonical SMILES for 1-[3-(aminomethyl)oxolan-3-yl]-1-(2-bromophenyl)ethanol is CC(O)(c1ccccc1Br)C1(CN)CCOC1.
What is the InChIKey of 1-[3-(aminomethyl)oxolan-3-yl]-1-(2-bromophenyl)ethanol?
The InChIKey is OIBAEWBJJYMIEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2/c1-12(16,10-4-2-3-5-11(10)14)13(8-15)6-7-17-9-13/h2-5,16H,6-9,15H2,1H3.
What are the key properties of 1-[3-(aminomethyl)oxolan-3-yl]-1-(2-bromophenyl)ethanol?
1-[3-(aminomethyl)oxolan-3-yl]-1-(2-bromophenyl)ethanol has a molecular weight of 300.20 g/mol, XLogP of 2.02, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)oxolan-3-yl]-1-(2-bromophenyl)ethanol is sourced from PubChem (CID 79126820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).