2,3-dihydro-1,4-benzodioxin-6-yl-(4-methylsulfanylphenyl)methanamine

C16H17NO2S — CID 79215374

IUPAC2,3-dihydro-1,4-benzodioxin-6-yl-(4-methylsulfanylphenyl)methanamine
SMILESCSc1ccc(C(N)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C16H17NO2S/c1-20-13-5-2-11(3-6-13)16(17)12-4-7-14-15(10-12)19-9-8-18-14/h2-7,10,16H,8-9,17H2,1H3
InChIKeyVMFWMTLXAZRZIJ-UHFFFAOYSA-N
MW287.38 g/mol
LogP3.23
Rot. Bonds3

About 2,3-dihydro-1,4-benzodioxin-6-yl-(4-methylsulfanylphenyl)methanamine

2,3-dihydro-1,4-benzodioxin-6-yl-(4-methylsulfanylphenyl)methanamine (PubChem CID 79215374) has the molecular formula C16H17NO2S and a molecular weight of 287.38 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-6-yl-(4-methylsulfanylphenyl)methanamine.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzodioxin-6-yl-(4-methylsulfanylphenyl)methanamine
PubChem CID79215374
Molecular FormulaC16H17NO2S
Molecular Weight287.38 g/mol
Exact Mass287.10
IUPAC Name2,3-dihydro-1,4-benzodioxin-6-yl-(4-methylsulfanylphenyl)methanamine
SMILESCSc1ccc(C(N)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C16H17NO2S/c1-20-13-5-2-11(3-6-13)16(17)12-4-7-14-15(10-12)19-9-8-18-14/h2-7,10,16H,8-9,17H2,1H3
InChIKeyVMFWMTLXAZRZIJ-UHFFFAOYSA-N
XLogP3.23
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,3-dihydro-1,4-benzodioxin-6-yl(2,3-dihydro-1-benzofuran-5-yl)methanamine
CID 43119103
(3,3-dimethyl-2H-1-benzofuran-5-yl)-(4-methylsulfanylphenyl)methanamine
CID 107293403
(3-chloro-4-methylphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
CID 63194485
2,3-dihydro-1,4-benzodioxin-6-yl-(4-fluoro-3-methoxyphenyl)methanamine
CID 81288243
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-methylsulfanylphenyl)methyl]ethanamine
CID 134029101
1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)phenyl]ethanamine
CID 115478517
2,3-dihydro-1,4-benzodioxin-6-yl-(3-methoxy-4-methylphenyl)methanamine
CID 43186694
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-4-methylsulfanylaniline
CID 112815840
2,3-dihydro-1,4-benzodioxin-6-yl-(6-methyl-2-pyridinyl)methanamine
CID 55221576
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylpentan-3-amine
CID 79298713
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-methylsulfanylbenzamide
CID 9258458
6-propan-2-yl-2,3-dihydro-1,4-benzodioxine
CID 22951095

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-yl-(4-methylsulfanylphenyl)methanamine?
The IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-yl-(4-methylsulfanylphenyl)methanamine (CID 79215374) is 2,3-dihydro-1,4-benzodioxin-6-yl-(4-methylsulfanylphenyl)methanamine.
What is the SMILES notation for 2,3-dihydro-1,4-benzodioxin-6-yl-(4-methylsulfanylphenyl)methanamine?
The canonical SMILES for 2,3-dihydro-1,4-benzodioxin-6-yl-(4-methylsulfanylphenyl)methanamine is CSc1ccc(C(N)c2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of 2,3-dihydro-1,4-benzodioxin-6-yl-(4-methylsulfanylphenyl)methanamine?
The InChIKey is VMFWMTLXAZRZIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2S/c1-20-13-5-2-11(3-6-13)16(17)12-4-7-14-15(10-12)19-9-8-18-14/h2-7,10,16H,8-9,17H2,1H3.
What are the key properties of 2,3-dihydro-1,4-benzodioxin-6-yl-(4-methylsulfanylphenyl)methanamine?
2,3-dihydro-1,4-benzodioxin-6-yl-(4-methylsulfanylphenyl)methanamine has a molecular weight of 287.38 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzodioxin-6-yl-(4-methylsulfanylphenyl)methanamine is sourced from PubChem (CID 79215374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).