4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-ethylaniline

C17H19NO2 — CID 81289628

IUPAC4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-ethylaniline
SMILESCCc1cc(-c2ccc3c(c2)OCCCO3)ccc1N
InChIInChI=1S/C17H19NO2/c1-2-12-10-13(4-6-15(12)18)14-5-7-16-17(11-14)20-9-3-8-19-16/h4-7,10-11H,2-3,8-9,18H2,1H3
InChIKeyMSWAGYYJDWOGCG-UHFFFAOYSA-N
MW269.34 g/mol
LogP3.66
Rot. Bonds2

About 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-ethylaniline

4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-ethylaniline (PubChem CID 81289628) has the molecular formula C17H19NO2 and a molecular weight of 269.34 g/mol. Its IUPAC name is 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-ethylaniline.

Molecular Properties

Compound Name4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-ethylaniline
PubChem CID81289628
Molecular FormulaC17H19NO2
Molecular Weight269.34 g/mol
Exact Mass269.14
IUPAC Name4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-ethylaniline
SMILESCCc1cc(-c2ccc3c(c2)OCCCO3)ccc1N
InChIInChI=1S/C17H19NO2/c1-2-12-10-13(4-6-15(12)18)14-5-7-16-17(11-14)20-9-3-8-19-16/h4-7,10-11H,2-3,8-9,18H2,1H3
InChIKeyMSWAGYYJDWOGCG-UHFFFAOYSA-N
XLogP3.66
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-ethylaniline 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-(2,3-dihydro-1-benzofuran-5-yl)-2-ethylaniline
CID 81287575
bis(4-(4-amino-3-ethylphenyl)-2-ethylaniline);hydrate
CID 174861024
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-ethylthiophen-2-amine
CID 82366230
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)phenol
CID 83128683
4-(1,3-benzodioxol-5-yl)benzene-1,2-diamine
CID 22478061
4-(3,4-dimethylphenyl)-2-ethylaniline
CID 81287148
7-(4-propan-2-ylphenyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 58689144
2-ethyl-4-(1-methylpyrazol-4-yl)aniline
CID 81288941
7-naphthalen-2-yl-3,4-dihydro-2H-1,5-benzodioxepine
CID 22299009
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dimethylaniline
CID 82088714
1-[2-chloro-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)phenyl]ethanamine
CID 82772106
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-ethyl-1,2-oxazol-5-amine
CID 43670972

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-ethylaniline?
The IUPAC name of 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-ethylaniline (CID 81289628) is 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-ethylaniline.
What is the SMILES notation for 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-ethylaniline?
The canonical SMILES for 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-ethylaniline is CCc1cc(-c2ccc3c(c2)OCCCO3)ccc1N.
What is the InChIKey of 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-ethylaniline?
The InChIKey is MSWAGYYJDWOGCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2/c1-2-12-10-13(4-6-15(12)18)14-5-7-16-17(11-14)20-9-3-8-19-16/h4-7,10-11H,2-3,8-9,18H2,1H3.
What are the key properties of 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-ethylaniline?
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-ethylaniline has a molecular weight of 269.34 g/mol, XLogP of 3.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-ethylaniline is sourced from PubChem (CID 81289628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).