2-[(4-amino-1,3-benzoxazol-2-yl)methyl-methylamino]-2-methylpropan-1-ol

C₁₃H₁₉N₃O₂ — CID 113475509

About 2-[(4-amino-1,3-benzoxazol-2-yl)methyl-methylamino]-2-methylpropan-1-ol

2-[(4-amino-1,3-benzoxazol-2-yl)methyl-methylamino]-2-methylpropan-1-ol (PubChem CID 113475509) has the molecular formula C₁₃H₁₉N₃O₂ and a molecular weight of 249.31 g/mol. Its IUPAC name is 2-[(4-amino-1,3-benzoxazol-2-yl)methyl-methylamino]-2-methylpropan-1-ol.

Molecular Properties

• Compound Name: 2-[(4-amino-1,3-benzoxazol-2-yl)methyl-methylamino]-2-methylpropan-1-ol
• PubChem CID: 113475509
• Molecular Formula: C₁₃H₁₉N₃O₂
• Molecular Weight: 249.31 g/mol
• Exact Mass: 249.15
• IUPAC Name: 2-[(4-amino-1,3-benzoxazol-2-yl)methyl-methylamino]-2-methylpropan-1-ol
• SMILES: CN(Cc1nc2c(N)cccc2o1)C(C)(C)CO
• InChI: InChI=1S/C13H19N3O2/c1-13(2,8-17)16(3)7-11-15-12-9(14)5-4-6-10(12)18-11/h4-6,17H,7-8,14H2,1-3H3
• InChIKey: BGOJVVNNUVYHED-UHFFFAOYSA-N
• XLogP: 1.61
• TPSA: 75.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	249.31
LogP ≤ 5	1.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-1,3-benzoxazol-2-yl)methyl-methylamino]-2-methylpropan-1-ol?

The IUPAC name of 2-[(4-amino-1,3-benzoxazol-2-yl)methyl-methylamino]-2-methylpropan-1-ol (CID 113475509) is 2-[(4-amino-1,3-benzoxazol-2-yl)methyl-methylamino]-2-methylpropan-1-ol.

What is the SMILES notation for 2-[(4-amino-1,3-benzoxazol-2-yl)methyl-methylamino]-2-methylpropan-1-ol?

The canonical SMILES for 2-[(4-amino-1,3-benzoxazol-2-yl)methyl-methylamino]-2-methylpropan-1-ol is CN(Cc1nc2c(N)cccc2o1)C(C)(C)CO.

What is the InChIKey of 2-[(4-amino-1,3-benzoxazol-2-yl)methyl-methylamino]-2-methylpropan-1-ol?

The InChIKey is BGOJVVNNUVYHED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-13(2,8-17)16(3)7-11-15-12-9(14)5-4-6-10(12)18-11/h4-6,17H,7-8,14H2,1-3H3.

What are the key properties of 2-[(4-amino-1,3-benzoxazol-2-yl)methyl-methylamino]-2-methylpropan-1-ol?

2-[(4-amino-1,3-benzoxazol-2-yl)methyl-methylamino]-2-methylpropan-1-ol has a molecular weight of 249.31 g/mol, XLogP of 1.61, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-amino-1,3-benzoxazol-2-yl)methyl-methylamino]-2-methylpropan-1-ol is sourced from PubChem (CID 113475509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 113475509 — identifiers, structure, computed properties (public domain)

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