1-(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(methylamino)ethanol

C13H19NO4 — CID 117385902

IUPAC1-(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(methylamino)ethanol
SMILESCNCC(O)c1ccc2c(c1OC)OCCCO2
InChIInChI=1S/C13H19NO4/c1-14-8-10(15)9-4-5-11-13(12(9)16-2)18-7-3-6-17-11/h4-5,10,14-15H,3,6-8H2,1-2H3
InChIKeyVYHWUTSKDZGBBU-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.11
Rot. Bonds4

About 1-(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(methylamino)ethanol

1-(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(methylamino)ethanol (PubChem CID 117385902) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 1-(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(methylamino)ethanol.

Molecular Properties

Compound Name1-(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(methylamino)ethanol
PubChem CID117385902
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name1-(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(methylamino)ethanol
SMILESCNCC(O)c1ccc2c(c1OC)OCCCO2
InChIInChI=1S/C13H19NO4/c1-14-8-10(15)9-4-5-11-13(12(9)16-2)18-7-3-6-17-11/h4-5,10,14-15H,3,6-8H2,1-2H3
InChIKeyVYHWUTSKDZGBBU-UHFFFAOYSA-N
XLogP1.11
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(methylamino)ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(methylamino)-1-(6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol
CID 117417579
1-(5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-(methylamino)ethanol
CID 84700108
2-amino-2-(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetic acid
CID 117385401
5-[1-hydroxy-2-(methylamino)ethyl]-1,3-benzodioxol-4-ol
CID 117301123
1-(6-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(methylamino)ethanol
CID 117441363
(1S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-1-(2-methoxyphenyl)ethanol
CID 95579602
1-(9-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(methylamino)ethanol
CID 117460368
1-(3-bromo-2-methoxyphenyl)-2-(methylamino)ethanol
CID 82623850
1-(3,4-dimethoxy-2-methylphenyl)-2-(methylamino)ethanol
CID 117323942
1-(7-bromo-1,3-benzodioxol-4-yl)-2-(methylamino)ethanol
CID 117437465
1-[3-fluoro-2-methoxy-4-(methoxymethyl)phenyl]-2-(methylamino)ethanol
CID 117359829
1-(6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol
CID 84699487

Frequently Asked Questions

What is the IUPAC name of 1-(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(methylamino)ethanol?
The IUPAC name of 1-(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(methylamino)ethanol (CID 117385902) is 1-(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(methylamino)ethanol.
What is the SMILES notation for 1-(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(methylamino)ethanol?
The canonical SMILES for 1-(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(methylamino)ethanol is CNCC(O)c1ccc2c(c1OC)OCCCO2.
What is the InChIKey of 1-(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(methylamino)ethanol?
The InChIKey is VYHWUTSKDZGBBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-14-8-10(15)9-4-5-11-13(12(9)16-2)18-7-3-6-17-11/h4-5,10,14-15H,3,6-8H2,1-2H3.
What are the key properties of 1-(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(methylamino)ethanol?
1-(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(methylamino)ethanol has a molecular weight of 253.30 g/mol, XLogP of 1.11, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(methylamino)ethanol is sourced from PubChem (CID 117385902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).