N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethyl]-1-(oxolan-2-yl)ethanamine

C16H23NO3S — CID 115479076

IUPACN-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethyl]-1-(oxolan-2-yl)ethanamine
SMILESCC(NCCSc1ccc2c(c1)OCCO2)C1CCCO1
InChIInChI=1S/C16H23NO3S/c1-12(14-3-2-7-18-14)17-6-10-21-13-4-5-15-16(11-13)20-9-8-19-15/h4-5,11-12,14,17H,2-3,6-10H2,1H3
InChIKeyWMMVTGVIKALNNX-UHFFFAOYSA-N
MW309.43 g/mol
LogP2.71
Rot. Bonds6

About N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethyl]-1-(oxolan-2-yl)ethanamine

N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethyl]-1-(oxolan-2-yl)ethanamine (PubChem CID 115479076) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethyl]-1-(oxolan-2-yl)ethanamine.

Molecular Properties

Compound NameN-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethyl]-1-(oxolan-2-yl)ethanamine
PubChem CID115479076
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC NameN-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethyl]-1-(oxolan-2-yl)ethanamine
SMILESCC(NCCSc1ccc2c(c1)OCCO2)C1CCCO1
InChIInChI=1S/C16H23NO3S/c1-12(14-3-2-7-18-14)17-6-10-21-13-4-5-15-16(11-13)20-9-8-19-15/h4-5,11-12,14,17H,2-3,6-10H2,1H3
InChIKeyWMMVTGVIKALNNX-UHFFFAOYSA-N
XLogP2.71
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethyl]-1-(oxolan-2-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

N-[2-(4-tert-butylphenyl)sulfanylethyl]-1-(oxolan-2-yl)ethanamine
CID 62579125
N-[2-(2,5-dimethylphenyl)sulfanylethyl]-1-(oxolan-2-yl)ethanamine
CID 62584856
N-[2,3-dihydro-1,4-benzodioxin-6-yl(oxolan-2-yl)methyl]propan-1-amine
CID 43495861
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethyl]-2-methylpropan-1-amine
CID 115479005
1-(oxolan-2-yl)-N-(2-pyridin-2-ylsulfanylethyl)ethanamine
CID 62579205
N-(cyclopropylmethyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethanamine
CID 113318449
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethyl]-3-methylcyclohexan-1-amine
CID 115479022
N-[1-(oxolan-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 42955258
N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-1-(oxolan-2-yl)ethanamine
CID 62577213
N-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]-1-(oxolan-2-yl)ethanamine
CID 62577678
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethyl]-2-methylbutan-2-amine
CID 115479059
6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-ethylhexan-2-amine
CID 115479339

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethyl]-1-(oxolan-2-yl)ethanamine?
The IUPAC name of N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethyl]-1-(oxolan-2-yl)ethanamine (CID 115479076) is N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethyl]-1-(oxolan-2-yl)ethanamine.
What is the SMILES notation for N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethyl]-1-(oxolan-2-yl)ethanamine?
The canonical SMILES for N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethyl]-1-(oxolan-2-yl)ethanamine is CC(NCCSc1ccc2c(c1)OCCO2)C1CCCO1.
What is the InChIKey of N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethyl]-1-(oxolan-2-yl)ethanamine?
The InChIKey is WMMVTGVIKALNNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-12(14-3-2-7-18-14)17-6-10-21-13-4-5-15-16(11-13)20-9-8-19-15/h4-5,11-12,14,17H,2-3,6-10H2,1H3.
What are the key properties of N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethyl]-1-(oxolan-2-yl)ethanamine?
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethyl]-1-(oxolan-2-yl)ethanamine has a molecular weight of 309.43 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethyl]-1-(oxolan-2-yl)ethanamine is sourced from PubChem (CID 115479076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).