2-amino-1-[3-bromo-4-(oxolan-3-yl)phenyl]ethanol

C12H16BrNO2 — CID 117460859

IUPAC2-amino-1-[3-bromo-4-(oxolan-3-yl)phenyl]ethanol
SMILESNCC(O)c1ccc(C2CCOC2)c(Br)c1
InChIInChI=1S/C12H16BrNO2/c13-11-5-8(12(15)6-14)1-2-10(11)9-3-4-16-7-9/h1-2,5,9,12,15H,3-4,6-7,14H2
InChIKeyWBNLAJWZDWVELI-UHFFFAOYSA-N
MW286.17 g/mol
LogP1.95
Rot. Bonds3

About 2-amino-1-[3-bromo-4-(oxolan-3-yl)phenyl]ethanol

2-amino-1-[3-bromo-4-(oxolan-3-yl)phenyl]ethanol (PubChem CID 117460859) has the molecular formula C12H16BrNO2 and a molecular weight of 286.17 g/mol. Its IUPAC name is 2-amino-1-[3-bromo-4-(oxolan-3-yl)phenyl]ethanol.

Molecular Properties

Compound Name2-amino-1-[3-bromo-4-(oxolan-3-yl)phenyl]ethanol
PubChem CID117460859
Molecular FormulaC12H16BrNO2
Molecular Weight286.17 g/mol
Exact Mass285.04
IUPAC Name2-amino-1-[3-bromo-4-(oxolan-3-yl)phenyl]ethanol
SMILESNCC(O)c1ccc(C2CCOC2)c(Br)c1
InChIInChI=1S/C12H16BrNO2/c13-11-5-8(12(15)6-14)1-2-10(11)9-3-4-16-7-9/h1-2,5,9,12,15H,3-4,6-7,14H2
InChIKeyWBNLAJWZDWVELI-UHFFFAOYSA-N
XLogP1.95
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-2-[3-bromo-4-(oxolan-3-yl)phenyl]propanoic acid
CID 117499250
3-[3-bromo-4-(oxolan-3-yl)phenyl]propanoic acid
CID 117481669
2-[3-bromo-4-(oxolan-3-yl)phenyl]-2-oxoacetic acid
CID 117481512
4-[3-bromo-4-(oxolan-3-yl)phenyl]-1H-pyrazol-5-amine
CID 117493096
1-[3-chloro-4-(oxolan-3-yl)phenyl]ethanol
CID 117326037
2-amino-1-(3-bromo-4-methylphenyl)ethanol
CID 82474259
2-amino-1-[4-(oxan-4-ylamino)phenyl]ethanol
CID 83824446
(1R)-2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol
CID 7300390
2-amino-1-(3-bromo-4-methylphenyl)ethanol;hydrochloride
CID 178200438
2-amino-1-(3-bromo-4-methylsulfanylphenyl)ethanol
CID 84710742
1-[4-(aminomethyl)phenyl]-2-[methyl(oxolan-3-yl)amino]ethanol
CID 82732204
2-[3-bromo-4-(oxolan-3-yl)phenyl]morpholine
CID 117497013

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[3-bromo-4-(oxolan-3-yl)phenyl]ethanol?
The IUPAC name of 2-amino-1-[3-bromo-4-(oxolan-3-yl)phenyl]ethanol (CID 117460859) is 2-amino-1-[3-bromo-4-(oxolan-3-yl)phenyl]ethanol.
What is the SMILES notation for 2-amino-1-[3-bromo-4-(oxolan-3-yl)phenyl]ethanol?
The canonical SMILES for 2-amino-1-[3-bromo-4-(oxolan-3-yl)phenyl]ethanol is NCC(O)c1ccc(C2CCOC2)c(Br)c1.
What is the InChIKey of 2-amino-1-[3-bromo-4-(oxolan-3-yl)phenyl]ethanol?
The InChIKey is WBNLAJWZDWVELI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2/c13-11-5-8(12(15)6-14)1-2-10(11)9-3-4-16-7-9/h1-2,5,9,12,15H,3-4,6-7,14H2.
What are the key properties of 2-amino-1-[3-bromo-4-(oxolan-3-yl)phenyl]ethanol?
2-amino-1-[3-bromo-4-(oxolan-3-yl)phenyl]ethanol has a molecular weight of 286.17 g/mol, XLogP of 1.95, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[3-bromo-4-(oxolan-3-yl)phenyl]ethanol is sourced from PubChem (CID 117460859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).