5-[[[2-(dimethylamino)-1,3-benzoxazol-6-yl]amino]methyl]-2-methoxyphenol

C17H19N3O3 — CID 71968069

IUPAC5-[[[2-(dimethylamino)-1,3-benzoxazol-6-yl]amino]methyl]-2-methoxyphenol
SMILESCOc1ccc(CNc2ccc3nc(N(C)C)oc3c2)cc1O
InChIInChI=1S/C17H19N3O3/c1-20(2)17-19-13-6-5-12(9-16(13)23-17)18-10-11-4-7-15(22-3)14(21)8-11/h4-9,18,21H,10H2,1-3H3
InChIKeyAFIYGBDFWAOPJC-UHFFFAOYSA-N
MW313.36 g/mol
LogP3.22
Rot. Bonds5

About 5-[[[2-(dimethylamino)-1,3-benzoxazol-6-yl]amino]methyl]-2-methoxyphenol

5-[[[2-(dimethylamino)-1,3-benzoxazol-6-yl]amino]methyl]-2-methoxyphenol (PubChem CID 71968069) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is 5-[[[2-(dimethylamino)-1,3-benzoxazol-6-yl]amino]methyl]-2-methoxyphenol.

Molecular Properties

Compound Name5-[[[2-(dimethylamino)-1,3-benzoxazol-6-yl]amino]methyl]-2-methoxyphenol
PubChem CID71968069
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Name5-[[[2-(dimethylamino)-1,3-benzoxazol-6-yl]amino]methyl]-2-methoxyphenol
SMILESCOc1ccc(CNc2ccc3nc(N(C)C)oc3c2)cc1O
InChIInChI=1S/C17H19N3O3/c1-20(2)17-19-13-6-5-12(9-16(13)23-17)18-10-11-4-7-15(22-3)14(21)8-11/h4-9,18,21H,10H2,1-3H3
InChIKeyAFIYGBDFWAOPJC-UHFFFAOYSA-N
XLogP3.22
TPSA70.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[[2-(dimethylamino)-1,3-benzoxazol-6-yl]amino]methyl]-2-methoxyphenol?
The IUPAC name of 5-[[[2-(dimethylamino)-1,3-benzoxazol-6-yl]amino]methyl]-2-methoxyphenol (CID 71968069) is 5-[[[2-(dimethylamino)-1,3-benzoxazol-6-yl]amino]methyl]-2-methoxyphenol.
What is the SMILES notation for 5-[[[2-(dimethylamino)-1,3-benzoxazol-6-yl]amino]methyl]-2-methoxyphenol?
The canonical SMILES for 5-[[[2-(dimethylamino)-1,3-benzoxazol-6-yl]amino]methyl]-2-methoxyphenol is COc1ccc(CNc2ccc3nc(N(C)C)oc3c2)cc1O.
What is the InChIKey of 5-[[[2-(dimethylamino)-1,3-benzoxazol-6-yl]amino]methyl]-2-methoxyphenol?
The InChIKey is AFIYGBDFWAOPJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3/c1-20(2)17-19-13-6-5-12(9-16(13)23-17)18-10-11-4-7-15(22-3)14(21)8-11/h4-9,18,21H,10H2,1-3H3.
What are the key properties of 5-[[[2-(dimethylamino)-1,3-benzoxazol-6-yl]amino]methyl]-2-methoxyphenol?
5-[[[2-(dimethylamino)-1,3-benzoxazol-6-yl]amino]methyl]-2-methoxyphenol has a molecular weight of 313.36 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[2-(dimethylamino)-1,3-benzoxazol-6-yl]amino]methyl]-2-methoxyphenol is sourced from PubChem (CID 71968069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).