N-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propyl]aniline

C17H19NO2S — CID 115479007

IUPACN-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propyl]aniline
SMILESc1ccc(NCCCSc2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C17H19NO2S/c1-2-5-14(6-3-1)18-9-4-12-21-15-7-8-16-17(13-15)20-11-10-19-16/h1-3,5-8,13,18H,4,9-12H2
InChIKeySKXKGXLWWWXNLB-UHFFFAOYSA-N
MW301.41 g/mol
LogP4.05
Rot. Bonds6

About N-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propyl]aniline

N-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propyl]aniline (PubChem CID 115479007) has the molecular formula C17H19NO2S and a molecular weight of 301.41 g/mol. Its IUPAC name is N-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propyl]aniline.

Molecular Properties

Compound NameN-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propyl]aniline
PubChem CID115479007
Molecular FormulaC17H19NO2S
Molecular Weight301.41 g/mol
Exact Mass301.11
IUPAC NameN-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propyl]aniline
SMILESc1ccc(NCCCSc2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C17H19NO2S/c1-2-5-14(6-3-1)18-9-4-12-21-15-7-8-16-17(13-15)20-11-10-19-16/h1-3,5-8,13,18H,4,9-12H2
InChIKeySKXKGXLWWWXNLB-UHFFFAOYSA-N
XLogP4.05
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 54.05
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

6-(4-bromobutylsulfanyl)-2,3-dihydro-1,4-benzodioxine
CID 115478209
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-methylbutan-2-ol
CID 79671257
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)-2,2-dimethylhexan-1-amine
CID 106713347
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethyl]-2-methylpropan-1-amine
CID 115479005
N-(cyclopropylmethyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethanamine
CID 113318449
7-(5-chloropentylsulfanyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 113318547
6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-ethylhexan-2-amine
CID 115479339
6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)hexan-3-one
CID 113434111
1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propyl]pyrazol-3-amine
CID 115478402
4-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylsulfanyl)butanoyl chloride
CID 100988044
N-butyl-2,3-dihydro-1,4-benzodioxin-6-amine
CID 15482224

Frequently Asked Questions

What is the IUPAC name of N-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propyl]aniline?
The IUPAC name of N-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propyl]aniline (CID 115479007) is N-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propyl]aniline.
What is the SMILES notation for N-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propyl]aniline?
The canonical SMILES for N-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propyl]aniline is c1ccc(NCCCSc2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of N-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propyl]aniline?
The InChIKey is SKXKGXLWWWXNLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2S/c1-2-5-14(6-3-1)18-9-4-12-21-15-7-8-16-17(13-15)20-11-10-19-16/h1-3,5-8,13,18H,4,9-12H2.
What are the key properties of N-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propyl]aniline?
N-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propyl]aniline has a molecular weight of 301.41 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propyl]aniline is sourced from PubChem (CID 115479007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).