8-(3-aminopropyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol

C12H17NO3 — CID 117319795

IUPAC8-(3-aminopropyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
SMILESNCCCc1cc2c(cc1O)OCCCO2
InChIInChI=1S/C12H17NO3/c13-4-1-3-9-7-11-12(8-10(9)14)16-6-2-5-15-11/h7-8,14H,1-6,13H2
InChIKeyCTGQUGAMVUHHPC-UHFFFAOYSA-N
MW223.27 g/mol
LogP1.44
Rot. Bonds3

About 8-(3-aminopropyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol

8-(3-aminopropyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol (PubChem CID 117319795) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 8-(3-aminopropyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol.

Molecular Properties

Compound Name8-(3-aminopropyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
PubChem CID117319795
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name8-(3-aminopropyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
SMILESNCCCc1cc2c(cc1O)OCCCO2
InChIInChI=1S/C12H17NO3/c13-4-1-3-9-7-11-12(8-10(9)14)16-6-2-5-15-11/h7-8,14H,1-6,13H2
InChIKeyCTGQUGAMVUHHPC-UHFFFAOYSA-N
XLogP1.44
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 8-(3-aminopropyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-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

3-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-amine
CID 117356338
4-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)butanoic acid
CID 117388535
4-[7-(1-fluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]butan-1-amine
CID 117421949
3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-amine
CID 117356326
3-[6-(difluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]propan-1-amine
CID 117359483
3-(6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-amine
CID 117343355
3-(7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2,2-dimethylpropanoic acid
CID 117419598
6-(3-hydroxypropyl)-2,3-dihydro-1-benzofuran-5-ol
CID 14484893
3-(4-aminobutyl)-5,6,7,8-tetrahydronaphthalen-2-ol
CID 117313250
2-(4-aminobutyl)-4,5-difluorophenol
CID 117289972
4-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]butan-1-amine
CID 117439882
4-[6-(difluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]butan-1-amine
CID 117396050

Frequently Asked Questions

What is the IUPAC name of 8-(3-aminopropyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol?
The IUPAC name of 8-(3-aminopropyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol (CID 117319795) is 8-(3-aminopropyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol.
What is the SMILES notation for 8-(3-aminopropyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol?
The canonical SMILES for 8-(3-aminopropyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol is NCCCc1cc2c(cc1O)OCCCO2.
What is the InChIKey of 8-(3-aminopropyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol?
The InChIKey is CTGQUGAMVUHHPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c13-4-1-3-9-7-11-12(8-10(9)14)16-6-2-5-15-11/h7-8,14H,1-6,13H2.
What are the key properties of 8-(3-aminopropyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol?
8-(3-aminopropyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol has a molecular weight of 223.27 g/mol, XLogP of 1.44, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-aminopropyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol is sourced from PubChem (CID 117319795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).