(1S)-2-(1,3-benzodioxol-5-ylmethylamino)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol

C19H21NO5 — CID 94172257

IUPAC(1S)-2-(1,3-benzodioxol-5-ylmethylamino)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol
SMILESO[C@H](CNCc1ccc2c(c1)OCO2)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C19H21NO5/c21-15(14-3-5-16-19(9-14)23-7-1-6-22-16)11-20-10-13-2-4-17-18(8-13)25-12-24-17/h2-5,8-9,15,20-21H,1,6-7,10-12H2/t15-/m1/s1
InChIKeyAEMYAGBXXLTDDI-OAHLLOKOSA-N
MW343.38 g/mol
LogP2.40
Rot. Bonds5

About (1S)-2-(1,3-benzodioxol-5-ylmethylamino)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol

(1S)-2-(1,3-benzodioxol-5-ylmethylamino)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol (PubChem CID 94172257) has the molecular formula C19H21NO5 and a molecular weight of 343.38 g/mol. Its IUPAC name is (1S)-2-(1,3-benzodioxol-5-ylmethylamino)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol.

Molecular Properties

Compound Name(1S)-2-(1,3-benzodioxol-5-ylmethylamino)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol
PubChem CID94172257
Molecular FormulaC19H21NO5
Molecular Weight343.38 g/mol
Exact Mass343.14
IUPAC Name(1S)-2-(1,3-benzodioxol-5-ylmethylamino)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol
SMILESO[C@H](CNCc1ccc2c(c1)OCO2)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C19H21NO5/c21-15(14-3-5-16-19(9-14)23-7-1-6-22-16)11-20-10-13-2-4-17-18(8-13)25-12-24-17/h2-5,8-9,15,20-21H,1,6-7,10-12H2/t15-/m1/s1
InChIKeyAEMYAGBXXLTDDI-OAHLLOKOSA-N
XLogP2.40
TPSA69.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1S)-2-(1,3-benzodioxol-5-ylmethylamino)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol with MolForge

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Related Compounds

(1R)-2-(1,3-benzodioxol-5-ylmethylamino)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol
CID 94172256
1-(1,3-benzodioxol-5-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)ethanol
CID 47052990
(1R)-1-(1,3-benzodioxol-5-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)ethanol
CID 94174339
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(ethylamino)ethanol
CID 62775279
2-(1,3-benzodioxol-5-ylmethylamino)-1-phenylethanol;hydrochloride
CID 6459444
2-(1,3-benzodioxol-5-ylmethylamino)-1-(3-bromophenyl)ethanol
CID 60734425
2-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)propan-1-amine
CID 67559257
1-(1,3-benzodioxol-5-yl)-2-[(1-methylpyrazol-4-yl)methylamino]ethanol
CID 61349275
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methylpropan-1-amine
CID 58080614
1-(1,3-benzodioxol-5-yl)-2-(cyclobutylmethylamino)ethanol
CID 60901212
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)-2-methylpropan-1-ol
CID 65034213
(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)propan-2-ol
CID 29187822

Frequently Asked Questions

What is the IUPAC name of (1S)-2-(1,3-benzodioxol-5-ylmethylamino)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol?
The IUPAC name of (1S)-2-(1,3-benzodioxol-5-ylmethylamino)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol (CID 94172257) is (1S)-2-(1,3-benzodioxol-5-ylmethylamino)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol.
What is the SMILES notation for (1S)-2-(1,3-benzodioxol-5-ylmethylamino)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol?
The canonical SMILES for (1S)-2-(1,3-benzodioxol-5-ylmethylamino)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol is O[C@H](CNCc1ccc2c(c1)OCO2)c1ccc2c(c1)OCCCO2.
What is the InChIKey of (1S)-2-(1,3-benzodioxol-5-ylmethylamino)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol?
The InChIKey is AEMYAGBXXLTDDI-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H21NO5/c21-15(14-3-5-16-19(9-14)23-7-1-6-22-16)11-20-10-13-2-4-17-18(8-13)25-12-24-17/h2-5,8-9,15,20-21H,1,6-7,10-12H2/t15-/m1/s1.
What are the key properties of (1S)-2-(1,3-benzodioxol-5-ylmethylamino)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol?
(1S)-2-(1,3-benzodioxol-5-ylmethylamino)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol has a molecular weight of 343.38 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-(1,3-benzodioxol-5-ylmethylamino)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol is sourced from PubChem (CID 94172257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).