1-(2-chlorophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)ethanol

C18H20ClNO3 — CID 111448954

IUPAC1-(2-chlorophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)ethanol
SMILESOC(CNCc1cccc2c1OCCCO2)c1ccccc1Cl
InChIInChI=1S/C18H20ClNO3/c19-15-7-2-1-6-14(15)16(21)12-20-11-13-5-3-8-17-18(13)23-10-4-9-22-17/h1-3,5-8,16,20-21H,4,9-12H2
InChIKeyXWWTUCUWKWXWHQ-UHFFFAOYSA-N
MW333.81 g/mol
LogP3.32
Rot. Bonds5

About 1-(2-chlorophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)ethanol

1-(2-chlorophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)ethanol (PubChem CID 111448954) has the molecular formula C18H20ClNO3 and a molecular weight of 333.81 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)ethanol.

Molecular Properties

Compound Name1-(2-chlorophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)ethanol
PubChem CID111448954
Molecular FormulaC18H20ClNO3
Molecular Weight333.81 g/mol
Exact Mass333.11
IUPAC Name1-(2-chlorophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)ethanol
SMILESOC(CNCc1cccc2c1OCCCO2)c1ccccc1Cl
InChIInChI=1S/C18H20ClNO3/c19-15-7-2-1-6-14(15)16(21)12-20-11-13-5-3-8-17-18(13)23-10-4-9-22-17/h1-3,5-8,16,20-21H,4,9-12H2
InChIKeyXWWTUCUWKWXWHQ-UHFFFAOYSA-N
XLogP3.32
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.81
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-1-(2-methoxyphenyl)ethanol
CID 95579602
(2R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)propan-2-ol
CID 93187641
(1S)-1-(3,4-difluorophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)ethanol
CID 94779111
(1R)-1-(2,4-difluorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)ethanol
CID 95299073
(1S)-1-(2-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)ethanamine
CID 81374034
(1R)-1-(2-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)ethanamine
CID 81374221
2-chloro-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)aniline
CID 43583497
4-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)butan-1-ol
CID 106840547
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)prop-2-yn-1-amine
CID 43583268
6-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)hexan-1-ol
CID 103924139
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-methylpropan-1-amine
CID 43583302
1-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-4-methylpentan-3-ol
CID 111468135

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)ethanol?
The IUPAC name of 1-(2-chlorophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)ethanol (CID 111448954) is 1-(2-chlorophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)ethanol.
What is the SMILES notation for 1-(2-chlorophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)ethanol?
The canonical SMILES for 1-(2-chlorophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)ethanol is OC(CNCc1cccc2c1OCCCO2)c1ccccc1Cl.
What is the InChIKey of 1-(2-chlorophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)ethanol?
The InChIKey is XWWTUCUWKWXWHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO3/c19-15-7-2-1-6-14(15)16(21)12-20-11-13-5-3-8-17-18(13)23-10-4-9-22-17/h1-3,5-8,16,20-21H,4,9-12H2.
What are the key properties of 1-(2-chlorophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)ethanol?
1-(2-chlorophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)ethanol has a molecular weight of 333.81 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)ethanol is sourced from PubChem (CID 111448954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).