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

C16H23NO4 — CID 61049580

IUPAC2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(oxolan-2-ylmethylamino)ethanol
SMILESOCC(NCC1CCCO1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C16H23NO4/c18-11-14(17-10-13-3-1-6-19-13)12-4-5-15-16(9-12)21-8-2-7-20-15/h4-5,9,13-14,17-18H,1-3,6-8,10-11H2
InChIKeyMCULHBQLSKMMFX-UHFFFAOYSA-N
MW293.36 g/mol
LogP1.65
Rot. Bonds5

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

2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(oxolan-2-ylmethylamino)ethanol (PubChem CID 61049580) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(oxolan-2-ylmethylamino)ethanol.

Molecular Properties

Compound Name2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(oxolan-2-ylmethylamino)ethanol
PubChem CID61049580
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(oxolan-2-ylmethylamino)ethanol
SMILESOCC(NCC1CCCO1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C16H23NO4/c18-11-14(17-10-13-3-1-6-19-13)12-4-5-15-16(9-12)21-8-2-7-20-15/h4-5,9,13-14,17-18H,1-3,6-8,10-11H2
InChIKeyMCULHBQLSKMMFX-UHFFFAOYSA-N
XLogP1.65
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(oxolan-2-ylmethylamino)-2-(4-propan-2-ylphenyl)ethanol
CID 61050569
2-(3,4-dibromophenyl)-2-(oxolan-2-ylmethylamino)ethanol
CID 114077509
2-(4-cyclopropylphenyl)-2-(oxolan-2-ylmethylamino)ethanol
CID 79979937
2-(4-methoxyphenyl)-2-(oxolan-2-ylmethylamino)ethanol
CID 61050567
2-(oxolan-2-ylmethylamino)-2-(4-propan-2-yloxyphenyl)ethanol
CID 61049777
2-(oxolan-2-ylmethylamino)-2-[4-(trifluoromethoxy)phenyl]ethanol
CID 61048775
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(propan-2-ylamino)ethanol
CID 61048603
2-(3-chloro-5-fluorophenyl)-2-(oxolan-2-ylmethylamino)ethanol
CID 114454315
1-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[[(2S)-oxolan-2-yl]methyl]urea
CID 29024878
2-(2,5-difluorophenyl)-2-(oxolan-2-ylmethylamino)ethanol
CID 61048778
2-(benzylamino)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol
CID 61046179
1-(4-ethylphenyl)-N-(oxolan-2-ylmethyl)propan-1-amine
CID 43309993

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(oxolan-2-ylmethylamino)ethanol?
The IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(oxolan-2-ylmethylamino)ethanol (CID 61049580) is 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(oxolan-2-ylmethylamino)ethanol.
What is the SMILES notation for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(oxolan-2-ylmethylamino)ethanol?
The canonical SMILES for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(oxolan-2-ylmethylamino)ethanol is OCC(NCC1CCCO1)c1ccc2c(c1)OCCCO2.
What is the InChIKey of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(oxolan-2-ylmethylamino)ethanol?
The InChIKey is MCULHBQLSKMMFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c18-11-14(17-10-13-3-1-6-19-13)12-4-5-15-16(9-12)21-8-2-7-20-15/h4-5,9,13-14,17-18H,1-3,6-8,10-11H2.
What are the key properties of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(oxolan-2-ylmethylamino)ethanol?
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(oxolan-2-ylmethylamino)ethanol has a molecular weight of 293.36 g/mol, XLogP of 1.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(oxolan-2-ylmethylamino)ethanol is sourced from PubChem (CID 61049580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).