(2S)-2-amino-2-(2,3-dihydro-1,4-benzodioxin-5-yl)ethanol;hydrochloride

C10H14ClNO3 — CID 171213621

IUPAC(2S)-2-amino-2-(2,3-dihydro-1,4-benzodioxin-5-yl)ethanol;hydrochloride
SMILESCl.N[C@H](CO)c1cccc2c1OCCO2
InChIInChI=1S/C10H13NO3.ClH/c11-8(6-12)7-2-1-3-9-10(7)14-5-4-13-9;/h1-3,8,12H,4-6,11H2;1H/t8-;/m1./s1
InChIKeyKUGDLWYTVNVKJT-DDWIOCJRSA-N
MW231.68 g/mol
LogP0.87
Rot. Bonds2

About (2S)-2-amino-2-(2,3-dihydro-1,4-benzodioxin-5-yl)ethanol;hydrochloride

(2S)-2-amino-2-(2,3-dihydro-1,4-benzodioxin-5-yl)ethanol;hydrochloride (PubChem CID 171213621) has the molecular formula C10H14ClNO3 and a molecular weight of 231.68 g/mol. Its IUPAC name is (2S)-2-amino-2-(2,3-dihydro-1,4-benzodioxin-5-yl)ethanol;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-2-(2,3-dihydro-1,4-benzodioxin-5-yl)ethanol;hydrochloride
PubChem CID171213621
Molecular FormulaC10H14ClNO3
Molecular Weight231.68 g/mol
Exact Mass231.07
IUPAC Name(2S)-2-amino-2-(2,3-dihydro-1,4-benzodioxin-5-yl)ethanol;hydrochloride
SMILESCl.N[C@H](CO)c1cccc2c1OCCO2
InChIInChI=1S/C10H13NO3.ClH/c11-8(6-12)7-2-1-3-9-10(7)14-5-4-13-9;/h1-3,8,12H,4-6,11H2;1H/t8-;/m1./s1
InChIKeyKUGDLWYTVNVKJT-DDWIOCJRSA-N
XLogP0.87
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.68
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-amino-2-(1,3-benzodioxol-4-yl)ethanol
CID 66513528
(2S)-2-amino-2-(1,3-benzodioxol-4-yl)ethanol
CID 55277961
(4S)-4-amino-4-(2,3-dihydro-1,4-benzodioxin-5-yl)butan-1-ol;hydrochloride
CID 171233250
(1R)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-fluoroethanamine
CID 130673960
(1S)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-methylbut-3-en-1-amine
CID 131323428
ethyl (3R)-3-amino-3-(2,3-dihydro-1,4-benzodioxin-5-yl)propanoate;hydrochloride
CID 171213623
ethyl (3R)-3-amino-3-(2,3-dihydro-1,4-benzodioxin-5-yl)propanoate
CID 171213622
2-amino-2-(2,3-dihydro-1,4-benzodioxin-5-yl)acetic acid
CID 82395199
(2R)-2-amino-2-(3,4-dihydro-2H-chromen-5-yl)ethanol
CID 131142085
(R)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-5-yl)methanamine;hydrochloride
CID 171213604
(1S)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)prop-2-en-1-amine
CID 130684063
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-(3,4-dimethylphenyl)ethanamine
CID 62538966

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-(2,3-dihydro-1,4-benzodioxin-5-yl)ethanol;hydrochloride?
The IUPAC name of (2S)-2-amino-2-(2,3-dihydro-1,4-benzodioxin-5-yl)ethanol;hydrochloride (CID 171213621) is (2S)-2-amino-2-(2,3-dihydro-1,4-benzodioxin-5-yl)ethanol;hydrochloride.
What is the SMILES notation for (2S)-2-amino-2-(2,3-dihydro-1,4-benzodioxin-5-yl)ethanol;hydrochloride?
The canonical SMILES for (2S)-2-amino-2-(2,3-dihydro-1,4-benzodioxin-5-yl)ethanol;hydrochloride is Cl.N[C@H](CO)c1cccc2c1OCCO2.
What is the InChIKey of (2S)-2-amino-2-(2,3-dihydro-1,4-benzodioxin-5-yl)ethanol;hydrochloride?
The InChIKey is KUGDLWYTVNVKJT-DDWIOCJRSA-N. The full InChI is InChI=1S/C10H13NO3.ClH/c11-8(6-12)7-2-1-3-9-10(7)14-5-4-13-9;/h1-3,8,12H,4-6,11H2;1H/t8-;/m1./s1.
What are the key properties of (2S)-2-amino-2-(2,3-dihydro-1,4-benzodioxin-5-yl)ethanol;hydrochloride?
(2S)-2-amino-2-(2,3-dihydro-1,4-benzodioxin-5-yl)ethanol;hydrochloride has a molecular weight of 231.68 g/mol, XLogP of 0.87, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-(2,3-dihydro-1,4-benzodioxin-5-yl)ethanol;hydrochloride is sourced from PubChem (CID 171213621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).