1-[4-(1,3-benzoxazol-2-ylsulfanyl)-2-methylphenyl]propan-2-amine

C17H18N2OS — CID 63818440

IUPAC1-[4-(1,3-benzoxazol-2-ylsulfanyl)-2-methylphenyl]propan-2-amine
SMILESCc1cc(Sc2nc3ccccc3o2)ccc1CC(C)N
InChIInChI=1S/C17H18N2OS/c1-11-9-14(8-7-13(11)10-12(2)18)21-17-19-15-5-3-4-6-16(15)20-17/h3-9,12H,10,18H2,1-2H3
InChIKeyINVGWEAUXYEFPK-UHFFFAOYSA-N
MW298.41 g/mol
LogP4.18
Rot. Bonds4

About 1-[4-(1,3-benzoxazol-2-ylsulfanyl)-2-methylphenyl]propan-2-amine

1-[4-(1,3-benzoxazol-2-ylsulfanyl)-2-methylphenyl]propan-2-amine (PubChem CID 63818440) has the molecular formula C17H18N2OS and a molecular weight of 298.41 g/mol. Its IUPAC name is 1-[4-(1,3-benzoxazol-2-ylsulfanyl)-2-methylphenyl]propan-2-amine.

Molecular Properties

Compound Name1-[4-(1,3-benzoxazol-2-ylsulfanyl)-2-methylphenyl]propan-2-amine
PubChem CID63818440
Molecular FormulaC17H18N2OS
Molecular Weight298.41 g/mol
Exact Mass298.11
IUPAC Name1-[4-(1,3-benzoxazol-2-ylsulfanyl)-2-methylphenyl]propan-2-amine
SMILESCc1cc(Sc2nc3ccccc3o2)ccc1CC(C)N
InChIInChI=1S/C17H18N2OS/c1-11-9-14(8-7-13(11)10-12(2)18)21-17-19-15-5-3-4-6-16(15)20-17/h3-9,12H,10,18H2,1-2H3
InChIKeyINVGWEAUXYEFPK-UHFFFAOYSA-N
XLogP4.18
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 ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-methyl-4-(5-methylpyrimidin-2-yl)sulfanylphenyl]propan-2-amine
CID 55259629
1-[4-(4-bromophenyl)sulfanyl-2-methylphenyl]propan-2-amine
CID 55238926
1-(1,3-benzoxazol-2-yl)propan-2-amine;ethane
CID 142930322
1-[2-methyl-4-(1-methylpyrazol-4-yl)sulfanylphenyl]propan-2-amine
CID 63818212
[2-(1,3-benzoxazol-2-ylsulfanyl)-4-methoxyphenyl]methanamine
CID 81304611
2-(1,3-benzoxazol-2-ylsulfanyl)-1-(2-methylphenyl)ethanamine
CID 64647808
4-(1,3-benzoxazol-2-ylsulfanylmethyl)-3-methylbenzonitrile
CID 114483966
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
iodomethane;2-methylsulfanyl-1,3-benzoxazole
CID 69051605
3-[4-(2-aminopropyl)-3-methylphenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 63818493
3-(1,3-benzoxazol-2-ylsulfanyl)butan-1-amine
CID 60915392

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzoxazol-2-ylsulfanyl)-2-methylphenyl]propan-2-amine?
The IUPAC name of 1-[4-(1,3-benzoxazol-2-ylsulfanyl)-2-methylphenyl]propan-2-amine (CID 63818440) is 1-[4-(1,3-benzoxazol-2-ylsulfanyl)-2-methylphenyl]propan-2-amine.
What is the SMILES notation for 1-[4-(1,3-benzoxazol-2-ylsulfanyl)-2-methylphenyl]propan-2-amine?
The canonical SMILES for 1-[4-(1,3-benzoxazol-2-ylsulfanyl)-2-methylphenyl]propan-2-amine is Cc1cc(Sc2nc3ccccc3o2)ccc1CC(C)N.
What is the InChIKey of 1-[4-(1,3-benzoxazol-2-ylsulfanyl)-2-methylphenyl]propan-2-amine?
The InChIKey is INVGWEAUXYEFPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2OS/c1-11-9-14(8-7-13(11)10-12(2)18)21-17-19-15-5-3-4-6-16(15)20-17/h3-9,12H,10,18H2,1-2H3.
What are the key properties of 1-[4-(1,3-benzoxazol-2-ylsulfanyl)-2-methylphenyl]propan-2-amine?
1-[4-(1,3-benzoxazol-2-ylsulfanyl)-2-methylphenyl]propan-2-amine has a molecular weight of 298.41 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-benzoxazol-2-ylsulfanyl)-2-methylphenyl]propan-2-amine is sourced from PubChem (CID 63818440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).