1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-methylsulfanylphenyl)methyl]ethanamine

C18H21NO2S — CID 134029101

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-methylsulfanylphenyl)methyl]ethanamine
SMILESCSc1ccc(CNC(C)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C18H21NO2S/c1-13(19-12-14-3-6-16(22-2)7-4-14)15-5-8-17-18(11-15)21-10-9-20-17/h3-8,11,13,19H,9-10,12H2,1-2H3
InChIKeyLTNMMCVIAUPLTR-UHFFFAOYSA-N
MW315.44 g/mol
LogP4.03
Rot. Bonds5

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-methylsulfanylphenyl)methyl]ethanamine

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-methylsulfanylphenyl)methyl]ethanamine (PubChem CID 134029101) has the molecular formula C18H21NO2S and a molecular weight of 315.44 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-methylsulfanylphenyl)methyl]ethanamine.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-methylsulfanylphenyl)methyl]ethanamine
PubChem CID134029101
Molecular FormulaC18H21NO2S
Molecular Weight315.44 g/mol
Exact Mass315.13
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-methylsulfanylphenyl)methyl]ethanamine
SMILESCSc1ccc(CNC(C)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C18H21NO2S/c1-13(19-12-14-3-6-16(22-2)7-4-14)15-5-8-17-18(11-15)21-10-9-20-17/h3-8,11,13,19H,9-10,12H2,1-2H3
InChIKeyLTNMMCVIAUPLTR-UHFFFAOYSA-N
XLogP4.03
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1S)-1-(4-methylsulfanylphenyl)ethyl]acetamide
CID 28560327
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-4-methylsulfanylaniline
CID 112815840
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methylpropan-1-amine
CID 43177362
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methylsulfanylbutan-1-amine
CID 115716126
2,3-dihydro-1,4-benzodioxin-6-yl-(4-methylsulfanylphenyl)methanamine
CID 79215374
(1S)-1-(3-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)ethanamine
CID 28643531
(1S)-N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine
CID 30613755
N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methylsulfanylaniline
CID 43192277
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,3-thiazol-5-ylmethyl)ethanamine
CID 55109906
[5-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]methyl]furan-2-yl]methanol
CID 64579003
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1-ethenylpyrazol-4-yl)methyl]ethanamine
CID 106936128
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-methylsulfanylphenyl)methanamine
CID 738604

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-methylsulfanylphenyl)methyl]ethanamine?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-methylsulfanylphenyl)methyl]ethanamine (CID 134029101) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-methylsulfanylphenyl)methyl]ethanamine.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-methylsulfanylphenyl)methyl]ethanamine?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-methylsulfanylphenyl)methyl]ethanamine is CSc1ccc(CNC(C)c2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-methylsulfanylphenyl)methyl]ethanamine?
The InChIKey is LTNMMCVIAUPLTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2S/c1-13(19-12-14-3-6-16(22-2)7-4-14)15-5-8-17-18(11-15)21-10-9-20-17/h3-8,11,13,19H,9-10,12H2,1-2H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-methylsulfanylphenyl)methyl]ethanamine?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-methylsulfanylphenyl)methyl]ethanamine has a molecular weight of 315.44 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-methylsulfanylphenyl)methyl]ethanamine is sourced from PubChem (CID 134029101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).