2-(1,3-benzoxazol-2-ylsulfanyl)-1-(2,5-dimethylphenyl)ethanamine

C17H18N2OS — CID 64648005

IUPAC2-(1,3-benzoxazol-2-ylsulfanyl)-1-(2,5-dimethylphenyl)ethanamine
SMILESCc1ccc(C)c(C(N)CSc2nc3ccccc3o2)c1
InChIInChI=1S/C17H18N2OS/c1-11-7-8-12(2)13(9-11)14(18)10-21-17-19-15-5-3-4-6-16(15)20-17/h3-9,14H,10,18H2,1-2H3
InChIKeyPTSRYRCCOLDZNR-UHFFFAOYSA-N
MW298.41 g/mol
LogP4.24
Rot. Bonds4

About 2-(1,3-benzoxazol-2-ylsulfanyl)-1-(2,5-dimethylphenyl)ethanamine

2-(1,3-benzoxazol-2-ylsulfanyl)-1-(2,5-dimethylphenyl)ethanamine (PubChem CID 64648005) has the molecular formula C17H18N2OS and a molecular weight of 298.41 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylsulfanyl)-1-(2,5-dimethylphenyl)ethanamine.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylsulfanyl)-1-(2,5-dimethylphenyl)ethanamine
PubChem CID64648005
Molecular FormulaC17H18N2OS
Molecular Weight298.41 g/mol
Exact Mass298.11
IUPAC Name2-(1,3-benzoxazol-2-ylsulfanyl)-1-(2,5-dimethylphenyl)ethanamine
SMILESCc1ccc(C)c(C(N)CSc2nc3ccccc3o2)c1
InChIInChI=1S/C17H18N2OS/c1-11-7-8-12(2)13(9-11)14(18)10-21-17-19-15-5-3-4-6-16(15)20-17/h3-9,14H,10,18H2,1-2H3
InChIKeyPTSRYRCCOLDZNR-UHFFFAOYSA-N
XLogP4.24
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,3-benzoxazol-2-ylsulfanyl)-1-(2,4-dimethylphenyl)ethanamine
CID 64650155
2-(1,3-benzoxazol-2-ylsulfanyl)-1-(2-methylphenyl)ethanamine
CID 64647808
2-(1,3-benzoxazol-2-ylsulfanyl)-1-phenylethanamine
CID 55241119
2-[(2,5-dimethylphenyl)methylsulfanyl]-1,3-benzoxazole
CID 4073218
2-(1,3-benzoxazol-2-ylsulfanyl)-1-(4-methoxyphenyl)ethanamine
CID 64650543
1-(2,5-dimethylphenyl)-2-pyridin-2-ylsulfanylethanamine
CID 64648131
2-amino-3-(1,3-benzoxazol-2-ylsulfanyl)propan-1-ol
CID 64805983
N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2-(2,5-dimethylphenyl)sulfanylacetohydrazide
CID 9471446
2-[(3-methylphenyl)methylsulfanyl]-1,3-benzoxazole
CID 4299873
2-[2-chloro-2-(2,5-dimethylphenyl)ethyl]-1,3-benzoxazole
CID 66461340
N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2-(2,4-dimethylanilino)acetohydrazide
CID 9432141
1-(2,5-dimethylphenyl)-2-(2-methylfuran-3-yl)sulfanylethanamine
CID 107784313

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-1-(2,5-dimethylphenyl)ethanamine?
The IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-1-(2,5-dimethylphenyl)ethanamine (CID 64648005) is 2-(1,3-benzoxazol-2-ylsulfanyl)-1-(2,5-dimethylphenyl)ethanamine.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylsulfanyl)-1-(2,5-dimethylphenyl)ethanamine?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylsulfanyl)-1-(2,5-dimethylphenyl)ethanamine is Cc1ccc(C)c(C(N)CSc2nc3ccccc3o2)c1.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylsulfanyl)-1-(2,5-dimethylphenyl)ethanamine?
The InChIKey is PTSRYRCCOLDZNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2OS/c1-11-7-8-12(2)13(9-11)14(18)10-21-17-19-15-5-3-4-6-16(15)20-17/h3-9,14H,10,18H2,1-2H3.
What are the key properties of 2-(1,3-benzoxazol-2-ylsulfanyl)-1-(2,5-dimethylphenyl)ethanamine?
2-(1,3-benzoxazol-2-ylsulfanyl)-1-(2,5-dimethylphenyl)ethanamine has a molecular weight of 298.41 g/mol, XLogP of 4.24, 4 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)-1-(2,5-dimethylphenyl)ethanamine is sourced from PubChem (CID 64648005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).