N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)ethyl]propan-1-amine

C14H21NO3S — CID 115480272

IUPACN-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)ethyl]propan-1-amine
SMILESCCCNCCS(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C14H21NO3S/c1-2-6-15-7-10-19(16)12-4-5-13-14(11-12)18-9-3-8-17-13/h4-5,11,15H,2-3,6-10H2,1H3
InChIKeyZSKWQGZIDAALPT-UHFFFAOYSA-N
MW283.39 g/mol
LogP1.96
Rot. Bonds6

About N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)ethyl]propan-1-amine

N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)ethyl]propan-1-amine (PubChem CID 115480272) has the molecular formula C14H21NO3S and a molecular weight of 283.39 g/mol. Its IUPAC name is N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)ethyl]propan-1-amine
PubChem CID115480272
Molecular FormulaC14H21NO3S
Molecular Weight283.39 g/mol
Exact Mass283.12
IUPAC NameN-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)ethyl]propan-1-amine
SMILESCCCNCCS(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C14H21NO3S/c1-2-6-15-7-10-19(16)12-4-5-13-14(11-12)18-9-3-8-17-13/h4-5,11,15H,2-3,6-10H2,1H3
InChIKeyZSKWQGZIDAALPT-UHFFFAOYSA-N
XLogP1.96
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 51.96
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

5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-N-propylpentan-2-amine
CID 115479156
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)propan-2-one
CID 115480444
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-N-propylpentan-2-amine
CID 115479211
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)-N-ethyl-3-methylbutan-2-amine
CID 115480290
5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)-2,2-dimethylpentan-1-amine
CID 115480480
5-[(R)-3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl]-2,2-dimethylpentanenitrile
CID 96524192
butyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)acetate
CID 115479990
3,4-dihydro-2H-1,5-benzodioxepine-7-sulfinyl chloride
CID 130948581
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-3-(propylamino)butan-1-ol
CID 115479207
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(propylamino)propan-1-ol
CID 112510973
5-[[(S)-3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl]methyl]-3-ethyl-1H-1,2,4-triazole
CID 129403233
N-(2-aminoethyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)acetamide
CID 115480479

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)ethyl]propan-1-amine?
The IUPAC name of N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)ethyl]propan-1-amine (CID 115480272) is N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)ethyl]propan-1-amine.
What is the SMILES notation for N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)ethyl]propan-1-amine?
The canonical SMILES for N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)ethyl]propan-1-amine is CCCNCCS(=O)c1ccc2c(c1)OCCCO2.
What is the InChIKey of N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)ethyl]propan-1-amine?
The InChIKey is ZSKWQGZIDAALPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3S/c1-2-6-15-7-10-19(16)12-4-5-13-14(11-12)18-9-3-8-17-13/h4-5,11,15H,2-3,6-10H2,1H3.
What are the key properties of N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)ethyl]propan-1-amine?
N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)ethyl]propan-1-amine has a molecular weight of 283.39 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)ethyl]propan-1-amine is sourced from PubChem (CID 115480272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).