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

C13H19N3O2 — CID 113475509

IUPAC2-[(4-amino-1,3-benzoxazol-2-yl)methyl-methylamino]-2-methylpropan-1-ol
SMILESCN(Cc1nc2c(N)cccc2o1)C(C)(C)CO
InChIInChI=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
InChIKeyBGOJVVNNUVYHED-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.61
Rot. Bonds4

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 Name2-[(4-amino-1,3-benzoxazol-2-yl)methyl-methylamino]-2-methylpropan-1-ol
PubChem CID113475509
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name2-[(4-amino-1,3-benzoxazol-2-yl)methyl-methylamino]-2-methylpropan-1-ol
SMILESCN(Cc1nc2c(N)cccc2o1)C(C)(C)CO
InChIInChI=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
InChIKeyBGOJVVNNUVYHED-UHFFFAOYSA-N
XLogP1.61
TPSA75.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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).