N-[2-tert-butylsulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propan-1-amine

C17H27NO2S — CID 64612616

IUPACN-[2-tert-butylsulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propan-1-amine
SMILESCCCNC(CSC(C)(C)C)c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H27NO2S/c1-5-8-18-14(12-21-17(2,3)4)13-6-7-15-16(11-13)20-10-9-19-15/h6-7,11,14,18H,5,8-10,12H2,1-4H3
InChIKeyFVIMIDZCFKIVNC-UHFFFAOYSA-N
MW309.48 g/mol
LogP4.03
Rot. Bonds6

About N-[2-tert-butylsulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propan-1-amine

N-[2-tert-butylsulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propan-1-amine (PubChem CID 64612616) has the molecular formula C17H27NO2S and a molecular weight of 309.48 g/mol. Its IUPAC name is N-[2-tert-butylsulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-tert-butylsulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propan-1-amine
PubChem CID64612616
Molecular FormulaC17H27NO2S
Molecular Weight309.48 g/mol
Exact Mass309.18
IUPAC NameN-[2-tert-butylsulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propan-1-amine
SMILESCCCNC(CSC(C)(C)C)c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H27NO2S/c1-5-8-18-14(12-21-17(2,3)4)13-6-7-15-16(11-13)20-10-9-19-15/h6-7,11,14,18H,5,8-10,12H2,1-4H3
InChIKeyFVIMIDZCFKIVNC-UHFFFAOYSA-N
XLogP4.03
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.48
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-propylethane-1,2-diamine
CID 55030455
N-[2-tert-butylsulfanyl-1-(4-fluorophenyl)ethyl]propan-1-amine
CID 65132971
N-[2-tert-butylsulfanyl-1-(3,4-difluorophenyl)ethyl]propan-1-amine
CID 65132803
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-propylbutan-1-amine
CID 43495241
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylidene-N-propylpentan-1-amine
CID 105005676
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(furan-3-yl)ethyl]propan-1-amine
CID 105029671
N-[2-tert-butylsulfanyl-1-(3,5-difluorophenyl)ethyl]propan-1-amine
CID 65132746
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethylpropan-1-amine
CID 43490454
2-butan-2-ylsulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethylethanamine
CID 64613831
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-dimethoxyethyl]propan-1-amine
CID 79493590
[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-propylsulfanylethyl]hydrazine
CID 105225854
2-tert-butylsulfinyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethylethanamine
CID 64652140

Frequently Asked Questions

What is the IUPAC name of N-[2-tert-butylsulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propan-1-amine?
The IUPAC name of N-[2-tert-butylsulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propan-1-amine (CID 64612616) is N-[2-tert-butylsulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propan-1-amine.
What is the SMILES notation for N-[2-tert-butylsulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propan-1-amine?
The canonical SMILES for N-[2-tert-butylsulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propan-1-amine is CCCNC(CSC(C)(C)C)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[2-tert-butylsulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propan-1-amine?
The InChIKey is FVIMIDZCFKIVNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2S/c1-5-8-18-14(12-21-17(2,3)4)13-6-7-15-16(11-13)20-10-9-19-15/h6-7,11,14,18H,5,8-10,12H2,1-4H3.
What are the key properties of N-[2-tert-butylsulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propan-1-amine?
N-[2-tert-butylsulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propan-1-amine has a molecular weight of 309.48 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-tert-butylsulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propan-1-amine is sourced from PubChem (CID 64612616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).