3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)propan-1-ol

C12H16O3 — CID 117297659

IUPAC3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)propan-1-ol
SMILESOCCCc1cccc2c1OCCCO2
InChIInChI=1S/C12H16O3/c13-7-2-5-10-4-1-6-11-12(10)15-9-3-8-14-11/h1,4,6,13H,2-3,5,7-9H2
InChIKeyBWXLIZQJMDOEIP-UHFFFAOYSA-N
MW208.26 g/mol
LogP1.77
Rot. Bonds3

About 3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)propan-1-ol

3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)propan-1-ol (PubChem CID 117297659) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is 3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)propan-1-ol.

Molecular Properties

Compound Name3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)propan-1-ol
PubChem CID117297659
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)propan-1-ol
SMILESOCCCc1cccc2c1OCCCO2
InChIInChI=1S/C12H16O3/c13-7-2-5-10-4-1-6-11-12(10)15-9-3-8-14-11/h1,4,6,13H,2-3,5,7-9H2
InChIKeyBWXLIZQJMDOEIP-UHFFFAOYSA-N
XLogP1.77
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)propan-1-ol 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

4-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)butan-1-ol
CID 106840547
6-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)hexan-1-ol
CID 103924139
5-(3-bromopropyl)-2,3-dihydro-1,4-benzodioxine
CID 11780152
3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)propan-1-ol
CID 117358688
5-(4-methylpentyl)-2,3-dihydro-1,4-benzodioxine
CID 177208760
3-(5-bromo-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-ol
CID 117434969
3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-ol
CID 117302751
[1-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)cyclopropyl]methanol
CID 115763090
[1-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)cyclobutyl]methanol
CID 115733325
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)pentan-3-amine
CID 43583310
(2R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)propan-2-ol
CID 93187641
2,3-dihydro-1,4-benzodioxin-5-ylmethanamine;hydrochloride
CID 2795039

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)propan-1-ol?
The IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)propan-1-ol (CID 117297659) is 3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)propan-1-ol.
What is the SMILES notation for 3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)propan-1-ol?
The canonical SMILES for 3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)propan-1-ol is OCCCc1cccc2c1OCCCO2.
What is the InChIKey of 3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)propan-1-ol?
The InChIKey is BWXLIZQJMDOEIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c13-7-2-5-10-4-1-6-11-12(10)15-9-3-8-14-11/h1,4,6,13H,2-3,5,7-9H2.
What are the key properties of 3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)propan-1-ol?
3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)propan-1-ol has a molecular weight of 208.26 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)propan-1-ol is sourced from PubChem (CID 117297659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).