3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-N-propylcyclopentan-1-amine

C16H23NO3S — CID 115479129

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-N-propylcyclopentan-1-amine
SMILESCCCNC1CCC(S(=O)c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C16H23NO3S/c1-2-7-17-12-3-4-13(10-12)21(18)14-5-6-15-16(11-14)20-9-8-19-15/h5-6,11-13,17H,2-4,7-10H2,1H3
InChIKeySAEJJXFTCNNAKO-UHFFFAOYSA-N
MW309.43 g/mol
LogP2.49
Rot. Bonds5

About 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-N-propylcyclopentan-1-amine

3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-N-propylcyclopentan-1-amine (PubChem CID 115479129) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-N-propylcyclopentan-1-amine.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-N-propylcyclopentan-1-amine
PubChem CID115479129
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-N-propylcyclopentan-1-amine
SMILESCCCNC1CCC(S(=O)c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C16H23NO3S/c1-2-7-17-12-3-4-13(10-12)21(18)14-5-6-15-16(11-14)20-9-8-19-15/h5-6,11-13,17H,2-4,7-10H2,1H3
InChIKeySAEJJXFTCNNAKO-UHFFFAOYSA-N
XLogP2.49
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-chloro-4-fluorophenyl)sulfinyl-N-propylcyclopentan-1-amine
CID 115477274
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)-N-methylcyclohexan-1-amine
CID 115480293
3-(4-nitrophenyl)sulfinyl-N-propylcyclopentan-1-amine
CID 64722049
N-propyl-3-propylsulfinylcyclopentan-1-amine
CID 64722656
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methylcyclopentan-1-amine
CID 64501434
N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)ethyl]propan-1-amine
CID 115480272
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-N-methylcycloheptan-1-amine
CID 115479179
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-N-propylpentan-2-amine
CID 115479211
3-(2,3-dihydro-1-benzofuran-5-yl)-N-propylcyclopentan-1-amine
CID 104544359
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-methylcyclopentan-1-amine
CID 64501654
5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-N-propylpentan-2-amine
CID 115479156
3-(2,5-dimethylphenyl)sulfinyl-N-propylcyclohexan-1-amine
CID 64716954

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-N-propylcyclopentan-1-amine?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-N-propylcyclopentan-1-amine (CID 115479129) is 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-N-propylcyclopentan-1-amine.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-N-propylcyclopentan-1-amine?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-N-propylcyclopentan-1-amine is CCCNC1CCC(S(=O)c2ccc3c(c2)OCCO3)C1.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-N-propylcyclopentan-1-amine?
The InChIKey is SAEJJXFTCNNAKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-2-7-17-12-3-4-13(10-12)21(18)14-5-6-15-16(11-14)20-9-8-19-15/h5-6,11-13,17H,2-4,7-10H2,1H3.
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-N-propylcyclopentan-1-amine?
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-N-propylcyclopentan-1-amine has a molecular weight of 309.43 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-N-propylcyclopentan-1-amine is sourced from PubChem (CID 115479129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).