N-(1-thiophen-2-ylethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine

C15H17NO2S — CID 43192192

IUPACN-(1-thiophen-2-ylethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
SMILESCC(Nc1ccc2c(c1)OCCCO2)c1cccs1
InChIInChI=1S/C15H17NO2S/c1-11(15-4-2-9-19-15)16-12-5-6-13-14(10-12)18-8-3-7-17-13/h2,4-6,9-11,16H,3,7-8H2,1H3
InChIKeyRHZSYOSABUUIIP-UHFFFAOYSA-N
MW275.37 g/mol
LogP4.08
Rot. Bonds3

About N-(1-thiophen-2-ylethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine

N-(1-thiophen-2-ylethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine (PubChem CID 43192192) has the molecular formula C15H17NO2S and a molecular weight of 275.37 g/mol. Its IUPAC name is N-(1-thiophen-2-ylethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine.

Molecular Properties

Compound NameN-(1-thiophen-2-ylethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
PubChem CID43192192
Molecular FormulaC15H17NO2S
Molecular Weight275.37 g/mol
Exact Mass275.10
IUPAC NameN-(1-thiophen-2-ylethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
SMILESCC(Nc1ccc2c(c1)OCCCO2)c1cccs1
InChIInChI=1S/C15H17NO2S/c1-11(15-4-2-9-19-15)16-12-5-6-13-14(10-12)18-8-3-7-17-13/h2,4-6,9-11,16H,3,7-8H2,1H3
InChIKeyRHZSYOSABUUIIP-UHFFFAOYSA-N
XLogP4.08
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(1-thiophen-2-ylethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine 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

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[(1R)-1-thiophen-2-ylethyl]ethanamine
CID 81388204
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[(1S)-1-thiophen-2-ylethyl]ethanamine
CID 81389427
N-[1-(1,3-thiazol-2-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 64988722
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1-thiophen-2-ylethyl)ethanamine
CID 43206020
2-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-thiophen-2-ylacetamide
CID 115285855
N-[1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 51078417
N-but-3-en-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 107906314
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(dimethylamino)-2-thiophen-2-ylethyl]guanidine
CID 111028222
N-[1-(2-methylpyrazol-3-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 106756822
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-fluoroaniline
CID 43194260
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-3-methylbutan-1-ol
CID 115137266
N-tert-butyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)propanamide
CID 45282112

Frequently Asked Questions

What is the IUPAC name of N-(1-thiophen-2-ylethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine?
The IUPAC name of N-(1-thiophen-2-ylethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine (CID 43192192) is N-(1-thiophen-2-ylethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine.
What is the SMILES notation for N-(1-thiophen-2-ylethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine?
The canonical SMILES for N-(1-thiophen-2-ylethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine is CC(Nc1ccc2c(c1)OCCCO2)c1cccs1.
What is the InChIKey of N-(1-thiophen-2-ylethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine?
The InChIKey is RHZSYOSABUUIIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2S/c1-11(15-4-2-9-19-15)16-12-5-6-13-14(10-12)18-8-3-7-17-13/h2,4-6,9-11,16H,3,7-8H2,1H3.
What are the key properties of N-(1-thiophen-2-ylethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine?
N-(1-thiophen-2-ylethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine has a molecular weight of 275.37 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-thiophen-2-ylethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine is sourced from PubChem (CID 43192192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).