2-butylsulfanyl-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethylethanamine

C17H27NO2S — CID 64609651

IUPAC2-butylsulfanyl-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethylethanamine
SMILESCCCCSCC(NCC)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C17H27NO2S/c1-3-5-11-21-13-15(18-4-2)14-7-8-16-17(12-14)20-10-6-9-19-16/h7-8,12,15,18H,3-6,9-11,13H2,1-2H3
InChIKeyAYRXYKXFEKISKI-UHFFFAOYSA-N
MW309.48 g/mol
LogP4.03
Rot. Bonds8

About 2-butylsulfanyl-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethylethanamine

2-butylsulfanyl-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethylethanamine (PubChem CID 64609651) has the molecular formula C17H27NO2S and a molecular weight of 309.48 g/mol. Its IUPAC name is 2-butylsulfanyl-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethylethanamine.

Molecular Properties

Compound Name2-butylsulfanyl-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethylethanamine
PubChem CID64609651
Molecular FormulaC17H27NO2S
Molecular Weight309.48 g/mol
Exact Mass309.18
IUPAC Name2-butylsulfanyl-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethylethanamine
SMILESCCCCSCC(NCC)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C17H27NO2S/c1-3-5-11-21-13-15(18-4-2)14-7-8-16-17(12-14)20-10-6-9-19-16/h7-8,12,15,18H,3-6,9-11,13H2,1-2H3
InChIKeyAYRXYKXFEKISKI-UHFFFAOYSA-N
XLogP4.03
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.48
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-butylsulfanyl-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethylethanamine 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-(1,3-benzodioxol-5-yl)-N-ethyl-2-(3-methoxypropylsulfanyl)ethanamine
CID 64628475
2-butan-2-ylsulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethylethanamine
CID 64613831
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyloctan-1-amine
CID 43490459
2-butylsulfanyl-1-(3,4-dimethylphenyl)-N-ethylethanamine
CID 64611504
[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-propylsulfanylethyl]hydrazine
CID 105225854
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethylpropan-1-amine
CID 43490454
3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(ethylamino)ethyl]sulfanylbutan-2-ol
CID 107772568
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(ethylamino)propanoic acid
CID 65234367
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-ethoxy-N-ethylpropan-1-amine
CID 105143404
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(ethylamino)propanamide
CID 65233622
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethyl-4-methoxy-3-methylbutan-1-amine
CID 105143343
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N,2-diethylbutan-1-amine
CID 43489566

Frequently Asked Questions

What is the IUPAC name of 2-butylsulfanyl-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethylethanamine?
The IUPAC name of 2-butylsulfanyl-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethylethanamine (CID 64609651) is 2-butylsulfanyl-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethylethanamine.
What is the SMILES notation for 2-butylsulfanyl-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethylethanamine?
The canonical SMILES for 2-butylsulfanyl-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethylethanamine is CCCCSCC(NCC)c1ccc2c(c1)OCCCO2.
What is the InChIKey of 2-butylsulfanyl-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethylethanamine?
The InChIKey is AYRXYKXFEKISKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2S/c1-3-5-11-21-13-15(18-4-2)14-7-8-16-17(12-14)20-10-6-9-19-16/h7-8,12,15,18H,3-6,9-11,13H2,1-2H3.
What are the key properties of 2-butylsulfanyl-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethylethanamine?
2-butylsulfanyl-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethylethanamine has a molecular weight of 309.48 g/mol, XLogP of 4.03, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanyl-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethylethanamine is sourced from PubChem (CID 64609651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).