(2R)-2-amino-2-(1,3-benzodioxol-4-yl)ethanol

C9H11NO3 — CID 66513528

IUPAC(2R)-2-amino-2-(1,3-benzodioxol-4-yl)ethanol
SMILESN[C@@H](CO)c1cccc2c1OCO2
InChIInChI=1S/C9H11NO3/c10-7(4-11)6-2-1-3-8-9(6)13-5-12-8/h1-3,7,11H,4-5,10H2/t7-/m0/s1
InChIKeyFRLXMLLXGIGOCR-ZETCQYMHSA-N
MW181.19 g/mol
LogP0.41
Rot. Bonds2

About (2R)-2-amino-2-(1,3-benzodioxol-4-yl)ethanol

(2R)-2-amino-2-(1,3-benzodioxol-4-yl)ethanol (PubChem CID 66513528) has the molecular formula C9H11NO3 and a molecular weight of 181.19 g/mol. Its IUPAC name is (2R)-2-amino-2-(1,3-benzodioxol-4-yl)ethanol.

Molecular Properties

Compound Name(2R)-2-amino-2-(1,3-benzodioxol-4-yl)ethanol
PubChem CID66513528
Molecular FormulaC9H11NO3
Molecular Weight181.19 g/mol
Exact Mass181.07
IUPAC Name(2R)-2-amino-2-(1,3-benzodioxol-4-yl)ethanol
SMILESN[C@@H](CO)c1cccc2c1OCO2
InChIInChI=1S/C9H11NO3/c10-7(4-11)6-2-1-3-8-9(6)13-5-12-8/h1-3,7,11H,4-5,10H2/t7-/m0/s1
InChIKeyFRLXMLLXGIGOCR-ZETCQYMHSA-N
XLogP0.41
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-2-(1,3-benzodioxol-4-yl)ethanol
CID 55277961
(2S)-2-amino-2-(2,3-dihydro-1,4-benzodioxin-5-yl)ethanol;hydrochloride
CID 171213621
1-(1,3-benzodioxol-4-yl)propan-1-amine
CID 55283444
(1S)-1-(1,3-benzodioxol-4-yl)propane-1,3-diamine;hydrochloride
CID 171224743
(1R)-1-(1,3-benzodioxol-4-yl)propan-1-amine;hydrochloride
CID 171205176
(3R)-3-amino-3-(1,3-benzodioxol-4-yl)-2,2-dimethylpropan-1-ol
CID 131279088
(1R)-1-(1,3-benzodioxol-4-yl)-4,4,4-trifluorobutan-1-amine;hydrochloride
CID 171205188
(2R)-2-(1,3-benzodioxol-4-yl)-3-hydroxypropanoic acid
CID 57281930
(1R)-1-(1,3-benzodioxol-4-yl)-2,2-difluoroethanamine
CID 130692389
(2S)-2-amino-2-(1,3-benzodioxol-4-yl)acetonitrile
CID 130857097
2-amino-2-(6-methyl-1,3-benzodioxol-4-yl)ethanol
CID 117285168
(1R,2S)-1-amino-1-(1,3-benzodioxol-4-yl)-3-methylpentan-2-ol;hydrochloride
CID 171264923

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-2-(1,3-benzodioxol-4-yl)ethanol?
The IUPAC name of (2R)-2-amino-2-(1,3-benzodioxol-4-yl)ethanol (CID 66513528) is (2R)-2-amino-2-(1,3-benzodioxol-4-yl)ethanol.
What is the SMILES notation for (2R)-2-amino-2-(1,3-benzodioxol-4-yl)ethanol?
The canonical SMILES for (2R)-2-amino-2-(1,3-benzodioxol-4-yl)ethanol is N[C@@H](CO)c1cccc2c1OCO2.
What is the InChIKey of (2R)-2-amino-2-(1,3-benzodioxol-4-yl)ethanol?
The InChIKey is FRLXMLLXGIGOCR-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H11NO3/c10-7(4-11)6-2-1-3-8-9(6)13-5-12-8/h1-3,7,11H,4-5,10H2/t7-/m0/s1.
What are the key properties of (2R)-2-amino-2-(1,3-benzodioxol-4-yl)ethanol?
(2R)-2-amino-2-(1,3-benzodioxol-4-yl)ethanol has a molecular weight of 181.19 g/mol, XLogP of 0.41, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-2-(1,3-benzodioxol-4-yl)ethanol is sourced from PubChem (CID 66513528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).