2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-ethylcycloheptan-1-amine

C17H25NO2S — CID 115479369

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-ethylcycloheptan-1-amine
SMILESCCNC1CCCCCC1Sc1ccc2c(c1)OCCO2
InChIInChI=1S/C17H25NO2S/c1-2-18-14-6-4-3-5-7-17(14)21-13-8-9-15-16(12-13)20-11-10-19-15/h8-9,12,14,17-18H,2-7,10-11H2,1H3
InChIKeyUYDWEZOWHCGLPO-UHFFFAOYSA-N
MW307.46 g/mol
LogP3.86
Rot. Bonds4

About 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-ethylcycloheptan-1-amine

2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-ethylcycloheptan-1-amine (PubChem CID 115479369) has the molecular formula C17H25NO2S and a molecular weight of 307.46 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-ethylcycloheptan-1-amine.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-ethylcycloheptan-1-amine
PubChem CID115479369
Molecular FormulaC17H25NO2S
Molecular Weight307.46 g/mol
Exact Mass307.16
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-ethylcycloheptan-1-amine
SMILESCCNC1CCCCCC1Sc1ccc2c(c1)OCCO2
InChIInChI=1S/C17H25NO2S/c1-2-18-14-6-4-3-5-7-17(14)21-13-8-9-15-16(12-13)20-11-10-19-15/h8-9,12,14,17-18H,2-7,10-11H2,1H3
InChIKeyUYDWEZOWHCGLPO-UHFFFAOYSA-N
XLogP3.86
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-ethylcycloheptan-1-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

2-(3,4-dimethylphenyl)sulfanyl-N-ethylcyclooctan-1-amine
CID 64648566
2-(3,4-dimethylphenyl)sulfanyl-N-ethylcyclohexan-1-amine
CID 64649741
N-ethyl-2-(4-fluorophenyl)sulfanylcyclooctan-1-amine
CID 64620707
N-ethyl-2-(4-methylphenyl)sulfanylcyclohexan-1-amine
CID 64619864
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethylcyclopentan-1-amine
CID 62801783
2-(3,4-dimethylphenyl)sulfanyl-N-propylcyclohexan-1-amine
CID 64647989
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-methyloxan-4-amine
CID 115480371
2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-N-propylcyclopentan-1-amine
CID 64648465
2-benzylsulfanyl-N-ethylcyclooctan-1-amine
CID 64620030
2-(3-bromophenyl)sulfanyl-N-propylcyclooctan-1-amine
CID 64632982
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[(1R,2S)-2-methylcyclohexyl]acetamide
CID 2606722
2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-N-methylcycloheptan-1-amine
CID 64647886

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-ethylcycloheptan-1-amine?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-ethylcycloheptan-1-amine (CID 115479369) is 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-ethylcycloheptan-1-amine.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-ethylcycloheptan-1-amine?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-ethylcycloheptan-1-amine is CCNC1CCCCCC1Sc1ccc2c(c1)OCCO2.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-ethylcycloheptan-1-amine?
The InChIKey is UYDWEZOWHCGLPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2S/c1-2-18-14-6-4-3-5-7-17(14)21-13-8-9-15-16(12-13)20-11-10-19-15/h8-9,12,14,17-18H,2-7,10-11H2,1H3.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-ethylcycloheptan-1-amine?
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-ethylcycloheptan-1-amine has a molecular weight of 307.46 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-ethylcycloheptan-1-amine is sourced from PubChem (CID 115479369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).