N-(cyclopropylmethyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethanamine

C14H19NO2S — CID 113318449

IUPACN-(cyclopropylmethyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethanamine
SMILESc1cc2c(cc1SCCNCC1CC1)OCCO2
InChIInChI=1S/C14H19NO2S/c1-2-11(1)10-15-5-8-18-12-3-4-13-14(9-12)17-7-6-16-13/h3-4,9,11,15H,1-2,5-8,10H2
InChIKeyZPOJSONDBSPUMR-UHFFFAOYSA-N
MW265.38 g/mol
LogP2.55
Rot. Bonds6

About N-(cyclopropylmethyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethanamine

N-(cyclopropylmethyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethanamine (PubChem CID 113318449) has the molecular formula C14H19NO2S and a molecular weight of 265.38 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethanamine.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethanamine
PubChem CID113318449
Molecular FormulaC14H19NO2S
Molecular Weight265.38 g/mol
Exact Mass265.11
IUPAC NameN-(cyclopropylmethyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethanamine
SMILESc1cc2c(cc1SCCNCC1CC1)OCCO2
InChIInChI=1S/C14H19NO2S/c1-2-11(1)10-15-5-8-18-12-3-4-13-14(9-12)17-7-6-16-13/h3-4,9,11,15H,1-2,5-8,10H2
InChIKeyZPOJSONDBSPUMR-UHFFFAOYSA-N
XLogP2.55
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethyl]-2-methylpropan-1-amine
CID 115479005
N-(cyclopropylmethyl)-2-(2,3-dihydro-1H-inden-5-ylsulfanyl)ethanamine
CID 62576543
2-(4-chlorophenyl)sulfanyl-N-(cyclopropylmethyl)ethanamine
CID 62583508
2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethoxy]ethanol
CID 78994247
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethyl]-2-methylbutan-2-amine
CID 115479059
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethyl]-3-methylcyclohexan-1-amine
CID 115479022
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-(ethylamino)ethyl]propanamide
CID 119507618
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethyl]-1-(oxolan-2-yl)ethanamine
CID 115479076
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-(ethylamino)ethyl]propanamide;hydrochloride
CID 119507617
N-(4-aminocyclohexyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide;hydrochloride
CID 119477281
1-cyclopropyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)methanamine
CID 60870105
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-methylbutan-2-ol
CID 79671257

Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethanamine?
The IUPAC name of N-(cyclopropylmethyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethanamine (CID 113318449) is N-(cyclopropylmethyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethanamine.
What is the SMILES notation for N-(cyclopropylmethyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethanamine?
The canonical SMILES for N-(cyclopropylmethyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethanamine is c1cc2c(cc1SCCNCC1CC1)OCCO2.
What is the InChIKey of N-(cyclopropylmethyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethanamine?
The InChIKey is ZPOJSONDBSPUMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2S/c1-2-11(1)10-15-5-8-18-12-3-4-13-14(9-12)17-7-6-16-13/h3-4,9,11,15H,1-2,5-8,10H2.
What are the key properties of N-(cyclopropylmethyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethanamine?
N-(cyclopropylmethyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethanamine has a molecular weight of 265.38 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethanamine is sourced from PubChem (CID 113318449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).