2-(1,3-benzoxazol-2-ylsulfanyl)-N-methyl-2-phenylethanamine

C16H16N2OS — CID 62578943

IUPAC2-(1,3-benzoxazol-2-ylsulfanyl)-N-methyl-2-phenylethanamine
SMILESCNCC(Sc1nc2ccccc2o1)c1ccccc1
InChIInChI=1S/C16H16N2OS/c1-17-11-15(12-7-3-2-4-8-12)20-16-18-13-9-5-6-10-14(13)19-16/h2-10,15,17H,11H2,1H3
InChIKeyJZIAGMBVNVAUPM-UHFFFAOYSA-N
MW284.38 g/mol
LogP3.88
Rot. Bonds5

About 2-(1,3-benzoxazol-2-ylsulfanyl)-N-methyl-2-phenylethanamine

2-(1,3-benzoxazol-2-ylsulfanyl)-N-methyl-2-phenylethanamine (PubChem CID 62578943) has the molecular formula C16H16N2OS and a molecular weight of 284.38 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylsulfanyl)-N-methyl-2-phenylethanamine.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylsulfanyl)-N-methyl-2-phenylethanamine
PubChem CID62578943
Molecular FormulaC16H16N2OS
Molecular Weight284.38 g/mol
Exact Mass284.10
IUPAC Name2-(1,3-benzoxazol-2-ylsulfanyl)-N-methyl-2-phenylethanamine
SMILESCNCC(Sc1nc2ccccc2o1)c1ccccc1
InChIInChI=1S/C16H16N2OS/c1-17-11-15(12-7-3-2-4-8-12)20-16-18-13-9-5-6-10-14(13)19-16/h2-10,15,17H,11H2,1H3
InChIKeyJZIAGMBVNVAUPM-UHFFFAOYSA-N
XLogP3.88
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1,3-benzoxazol-2-ylsulfanyl)-3-phenylpropanimidamide
CID 62778782
2-(1,3-benzoxazol-2-ylsulfanyl)-2-phenylacetic acid
CID 3769169
2-(1,3-benzoxazol-2-ylsulfanyl)-1-phenylethanamine
CID 55241119
(2S)-2-(1,3-benzoxazol-2-ylsulfanyl)propanoic acid
CID 1132680
2-(1,3-benzoxazol-2-ylsulfanyl)-4-(methylamino)-4-oxobutanoic acid;zinc
CID 70410928
3-(1,3-benzoxazol-2-ylsulfanyl)butan-2-ol
CID 79033827
3-(1,3-benzoxazol-2-ylsulfanyl)butan-1-amine
CID 60915392
3-(1,3-benzoxazol-2-ylsulfanyl)-2-(methylamino)propan-1-ol
CID 64805790
3-(1,3-benzoxazol-2-ylsulfanyl)pentan-1-amine
CID 43530609
4-(1,3-benzoxazol-2-ylsulfanyl)-N-ethylpentan-2-amine
CID 64702681
3-[1-(1,3-benzoxazol-2-ylsulfanyl)ethyl]aniline
CID 61262396
1-(1,3-benzoxazol-2-ylsulfanyl)-N,N-dimethylmethanamine
CID 119085238

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-methyl-2-phenylethanamine?
The IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-methyl-2-phenylethanamine (CID 62578943) is 2-(1,3-benzoxazol-2-ylsulfanyl)-N-methyl-2-phenylethanamine.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-methyl-2-phenylethanamine?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-methyl-2-phenylethanamine is CNCC(Sc1nc2ccccc2o1)c1ccccc1.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-methyl-2-phenylethanamine?
The InChIKey is JZIAGMBVNVAUPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2OS/c1-17-11-15(12-7-3-2-4-8-12)20-16-18-13-9-5-6-10-14(13)19-16/h2-10,15,17H,11H2,1H3.
What are the key properties of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-methyl-2-phenylethanamine?
2-(1,3-benzoxazol-2-ylsulfanyl)-N-methyl-2-phenylethanamine has a molecular weight of 284.38 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-methyl-2-phenylethanamine is sourced from PubChem (CID 62578943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).