2-(1,3-benzoxazol-2-ylsulfanyl)-1-(4-methoxyphenyl)ethanamine

C16H16N2O2S — CID 64650543

IUPAC2-(1,3-benzoxazol-2-ylsulfanyl)-1-(4-methoxyphenyl)ethanamine
SMILESCOc1ccc(C(N)CSc2nc3ccccc3o2)cc1
InChIInChI=1S/C16H16N2O2S/c1-19-12-8-6-11(7-9-12)13(17)10-21-16-18-14-4-2-3-5-15(14)20-16/h2-9,13H,10,17H2,1H3
InChIKeySAVRQACWDMRASY-UHFFFAOYSA-N
MW300.38 g/mol
LogP3.63
Rot. Bonds5

About 2-(1,3-benzoxazol-2-ylsulfanyl)-1-(4-methoxyphenyl)ethanamine

2-(1,3-benzoxazol-2-ylsulfanyl)-1-(4-methoxyphenyl)ethanamine (PubChem CID 64650543) has the molecular formula C16H16N2O2S and a molecular weight of 300.38 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylsulfanyl)-1-(4-methoxyphenyl)ethanamine.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylsulfanyl)-1-(4-methoxyphenyl)ethanamine
PubChem CID64650543
Molecular FormulaC16H16N2O2S
Molecular Weight300.38 g/mol
Exact Mass300.09
IUPAC Name2-(1,3-benzoxazol-2-ylsulfanyl)-1-(4-methoxyphenyl)ethanamine
SMILESCOc1ccc(C(N)CSc2nc3ccccc3o2)cc1
InChIInChI=1S/C16H16N2O2S/c1-19-12-8-6-11(7-9-12)13(17)10-21-16-18-14-4-2-3-5-15(14)20-16/h2-9,13H,10,17H2,1H3
InChIKeySAVRQACWDMRASY-UHFFFAOYSA-N
XLogP3.63
TPSA61.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,3-benzoxazol-2-ylsulfanyl)-1-phenylethanamine
CID 55241119
2-(1,3-benzoxazol-2-ylsulfanyl)-1-(2-methylphenyl)ethanamine
CID 64647808
2-amino-3-(1,3-benzoxazol-2-ylsulfanyl)propan-1-ol
CID 64805983
2-(1,3-benzoxazol-2-ylsulfanyl)-1-(2,5-dimethylphenyl)ethanamine
CID 64648005
2-(1,3-benzoxazol-2-ylsulfanyl)-1-(2,4-dimethylphenyl)ethanamine
CID 64650155
1-(1,3-benzoxazol-2-ylsulfanyl)-3-methoxypropan-2-ol
CID 5333015
2-(2-chlorophenyl)sulfanyl-1-(4-methoxyphenyl)ethanamine
CID 64619722
[2-(1,3-benzoxazol-2-ylsulfanyl)-4-methoxyphenyl]methanamine
CID 81304611
3-(1,3-benzoxazol-2-ylsulfanyl)-2-(methylamino)propan-1-ol
CID 64805790
S-(1,3-benzoxazol-2-yl) 4-methoxybenzenecarbothioate
CID 804062
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 7836106
ethyl 4-[3-(1,3-benzoxazol-2-ylsulfanyl)-2-hydroxypropoxy]benzoate
CID 67907081

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-1-(4-methoxyphenyl)ethanamine?
The IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-1-(4-methoxyphenyl)ethanamine (CID 64650543) is 2-(1,3-benzoxazol-2-ylsulfanyl)-1-(4-methoxyphenyl)ethanamine.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylsulfanyl)-1-(4-methoxyphenyl)ethanamine?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylsulfanyl)-1-(4-methoxyphenyl)ethanamine is COc1ccc(C(N)CSc2nc3ccccc3o2)cc1.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylsulfanyl)-1-(4-methoxyphenyl)ethanamine?
The InChIKey is SAVRQACWDMRASY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2S/c1-19-12-8-6-11(7-9-12)13(17)10-21-16-18-14-4-2-3-5-15(14)20-16/h2-9,13H,10,17H2,1H3.
What are the key properties of 2-(1,3-benzoxazol-2-ylsulfanyl)-1-(4-methoxyphenyl)ethanamine?
2-(1,3-benzoxazol-2-ylsulfanyl)-1-(4-methoxyphenyl)ethanamine has a molecular weight of 300.38 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-ylsulfanyl)-1-(4-methoxyphenyl)ethanamine is sourced from PubChem (CID 64650543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).