N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methyl-2-thiophen-2-ylpropan-1-amine

C17H21NO2S — CID 78963193

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methyl-2-thiophen-2-ylpropan-1-amine
SMILESCC(C)(CNCc1ccc2c(c1)OCCO2)c1cccs1
InChIInChI=1S/C17H21NO2S/c1-17(2,16-4-3-9-21-16)12-18-11-13-5-6-14-15(10-13)20-8-7-19-14/h3-6,9-10,18H,7-8,11-12H2,1-2H3
InChIKeyOUCYCZWKRQLAAF-UHFFFAOYSA-N
MW303.43 g/mol
LogP3.59
Rot. Bonds5

About N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methyl-2-thiophen-2-ylpropan-1-amine

N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methyl-2-thiophen-2-ylpropan-1-amine (PubChem CID 78963193) has the molecular formula C17H21NO2S and a molecular weight of 303.43 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methyl-2-thiophen-2-ylpropan-1-amine.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methyl-2-thiophen-2-ylpropan-1-amine
PubChem CID78963193
Molecular FormulaC17H21NO2S
Molecular Weight303.43 g/mol
Exact Mass303.13
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methyl-2-thiophen-2-ylpropan-1-amine
SMILESCC(C)(CNCc1ccc2c(c1)OCCO2)c1cccs1
InChIInChI=1S/C17H21NO2S/c1-17(2,16-4-3-9-21-16)12-18-11-13-5-6-14-15(10-13)20-8-7-19-14/h3-6,9-10,18H,7-8,11-12H2,1-2H3
InChIKeyOUCYCZWKRQLAAF-UHFFFAOYSA-N
XLogP3.59
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-methyl-2-thiophen-2-ylpropan-1-amine
CID 78963169
3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2,2-dimethylpropan-1-ol
CID 81414096
N-[(3,4-dimethoxyphenyl)methyl]-2-methyl-2-thiophen-2-ylpropan-1-amine
CID 78963168
2-methyl-N-[(5-methylthiophen-2-yl)methyl]-2-thiophen-2-ylpropan-1-amine
CID 78963375
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)ethanamine
CID 3710308
5-methyl-4-[[(2-methyl-2-thiophen-2-ylpropyl)amino]methyl]furan-2-carboxylic acid
CID 103257600
2-methyl-N-(pyrimidin-5-ylmethyl)-2-thiophen-2-ylpropan-1-amine
CID 78963637
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N',N',2,2-tetramethylpropane-1,3-diamine
CID 60871062
N-(chloromethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
CID 115262976
N-[(5-chlorothiophen-2-yl)methyl]-2-methyl-2-thiophen-2-ylpropan-1-amine
CID 78963416
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methyl-2-methylsulfonylpropan-1-amine
CID 79563477
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-(5-methylfuran-2-yl)propan-2-ol
CID 111468364

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methyl-2-thiophen-2-ylpropan-1-amine?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methyl-2-thiophen-2-ylpropan-1-amine (CID 78963193) is N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methyl-2-thiophen-2-ylpropan-1-amine.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methyl-2-thiophen-2-ylpropan-1-amine?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methyl-2-thiophen-2-ylpropan-1-amine is CC(C)(CNCc1ccc2c(c1)OCCO2)c1cccs1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methyl-2-thiophen-2-ylpropan-1-amine?
The InChIKey is OUCYCZWKRQLAAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2S/c1-17(2,16-4-3-9-21-16)12-18-11-13-5-6-14-15(10-13)20-8-7-19-14/h3-6,9-10,18H,7-8,11-12H2,1-2H3.
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methyl-2-thiophen-2-ylpropan-1-amine?
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methyl-2-thiophen-2-ylpropan-1-amine has a molecular weight of 303.43 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methyl-2-thiophen-2-ylpropan-1-amine is sourced from PubChem (CID 78963193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).