2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(propan-2-ylamino)ethanol

C14H21NO3 — CID 61048603

IUPAC2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(propan-2-ylamino)ethanol
SMILESCC(C)NC(CO)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C14H21NO3/c1-10(2)15-12(9-16)11-4-5-13-14(8-11)18-7-3-6-17-13/h4-5,8,10,12,15-16H,3,6-7,9H2,1-2H3
InChIKeyOOKYLBHLHUFDAL-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.88
Rot. Bonds4

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

2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(propan-2-ylamino)ethanol (PubChem CID 61048603) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(propan-2-ylamino)ethanol.

Molecular Properties

Compound Name2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(propan-2-ylamino)ethanol
PubChem CID61048603
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(propan-2-ylamino)ethanol
SMILESCC(C)NC(CO)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C14H21NO3/c1-10(2)15-12(9-16)11-4-5-13-14(8-11)18-7-3-6-17-13/h4-5,8,10,12,15-16H,3,6-7,9H2,1-2H3
InChIKeyOOKYLBHLHUFDAL-UHFFFAOYSA-N
XLogP1.88
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]butan-1-ol
CID 103922577
3-[[2-amino-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]amino]butan-1-ol
CID 83176796
N-[1-(1,3-benzodioxol-5-yl)-2-fluoroethyl]propan-2-amine
CID 83823329
2-chloro-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylethanamine
CID 116952587
3-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]-4-methylpentan-1-ol
CID 103786472
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(methylamino)propanoic acid
CID 65236261
3-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(methylamino)ethyl]sulfanylbutan-1-ol
CID 66137331
(3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(methylamino)propan-1-ol
CID 95445608
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(methylamino)propan-1-ol
CID 64813643
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N,3,3-trimethylbutan-1-amine
CID 43482082
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(oxolan-2-ylmethylamino)ethanol
CID 61049580
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-propylbutan-1-amine
CID 43495241

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(propan-2-ylamino)ethanol?
The IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(propan-2-ylamino)ethanol (CID 61048603) is 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(propan-2-ylamino)ethanol.
What is the SMILES notation for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(propan-2-ylamino)ethanol?
The canonical SMILES for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(propan-2-ylamino)ethanol is CC(C)NC(CO)c1ccc2c(c1)OCCCO2.
What is the InChIKey of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(propan-2-ylamino)ethanol?
The InChIKey is OOKYLBHLHUFDAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-10(2)15-12(9-16)11-4-5-13-14(8-11)18-7-3-6-17-13/h4-5,8,10,12,15-16H,3,6-7,9H2,1-2H3.
What are the key properties of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(propan-2-ylamino)ethanol?
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(propan-2-ylamino)ethanol has a molecular weight of 251.33 g/mol, XLogP of 1.88, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(propan-2-ylamino)ethanol is sourced from PubChem (CID 61048603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).