2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)piperazin-1-yl]ethanamine

C15H23N3O2 — CID 98021183

IUPAC2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)piperazin-1-yl]ethanamine
SMILESNCCN1CCN(c2ccc3c(c2)OCCCO3)CC1
InChIInChI=1S/C15H23N3O2/c16-4-5-17-6-8-18(9-7-17)13-2-3-14-15(12-13)20-11-1-10-19-14/h2-3,12H,1,4-11,16H2
InChIKeyJGENVORJKGZVSE-UHFFFAOYSA-N
MW277.37 g/mol
LogP0.93
Rot. Bonds3

About 2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)piperazin-1-yl]ethanamine

2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)piperazin-1-yl]ethanamine (PubChem CID 98021183) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is 2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)piperazin-1-yl]ethanamine.

Molecular Properties

Compound Name2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)piperazin-1-yl]ethanamine
PubChem CID98021183
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC Name2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)piperazin-1-yl]ethanamine
SMILESNCCN1CCN(c2ccc3c(c2)OCCCO3)CC1
InChIInChI=1S/C15H23N3O2/c16-4-5-17-6-8-18(9-7-17)13-2-3-14-15(12-13)20-11-1-10-19-14/h2-3,12H,1,4-11,16H2
InChIKeyJGENVORJKGZVSE-UHFFFAOYSA-N
XLogP0.93
TPSA50.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)piperazin-1-yl]ethanamine 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-[4-(3,4-dihydro-2H-chromen-6-yl)piperazin-1-yl]propan-1-amine
CID 98019621
1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]ethyl]-4-fluorobenzimidazole;2-(4-fluorobenzimidazol-1-yl)ethanamine
CID 67856498
1-(1,3-benzodioxol-5-yl)-4-(2-isocyanoethyl)piperazine
CID 3530598
2-[4-(3,4-dihydro-2H-chromen-6-ylmethyl)piperazin-1-yl]ethanamine
CID 98019620
4-(6-bromobenzimidazol-1-yl)butan-1-amine;6-bromo-1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]benzimidazole
CID 67856390
1-(1,3-benzodioxol-5-yl)piperidine
CID 15712176
2-amino-3-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]propylamino]naphthalene-1,4-dione
CID 130182380
(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethanol
CID 51588955
3-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]propyl]-6-methoxy-1H-indole;3-(6-methoxy-1H-indol-3-yl)propan-1-amine
CID 67856424
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazine
CID 15839395
2-(4-pyridin-4-ylpiperazin-1-yl)ethanamine
CID 18440675
3-[4-(4-pyrrolidin-1-ylphenyl)piperazin-1-yl]propan-1-amine
CID 82346723

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)piperazin-1-yl]ethanamine?
The IUPAC name of 2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)piperazin-1-yl]ethanamine (CID 98021183) is 2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)piperazin-1-yl]ethanamine.
What is the SMILES notation for 2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)piperazin-1-yl]ethanamine?
The canonical SMILES for 2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)piperazin-1-yl]ethanamine is NCCN1CCN(c2ccc3c(c2)OCCCO3)CC1.
What is the InChIKey of 2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)piperazin-1-yl]ethanamine?
The InChIKey is JGENVORJKGZVSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2/c16-4-5-17-6-8-18(9-7-17)13-2-3-14-15(12-13)20-11-1-10-19-14/h2-3,12H,1,4-11,16H2.
What are the key properties of 2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)piperazin-1-yl]ethanamine?
2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)piperazin-1-yl]ethanamine has a molecular weight of 277.37 g/mol, XLogP of 0.93, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)piperazin-1-yl]ethanamine is sourced from PubChem (CID 98021183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).