1-[(5-amino-1,3-benzoxazol-2-yl)-methylamino]-2-methylpropan-2-ol

C12H17N3O2 — CID 79890676

IUPAC1-[(5-amino-1,3-benzoxazol-2-yl)-methylamino]-2-methylpropan-2-ol
SMILESCN(CC(C)(C)O)c1nc2cc(N)ccc2o1
InChIInChI=1S/C12H17N3O2/c1-12(2,16)7-15(3)11-14-9-6-8(13)4-5-10(9)17-11/h4-6,16H,7,13H2,1-3H3
InChIKeyIXQBZHVAXISUGU-UHFFFAOYSA-N
MW235.29 g/mol
LogP1.62
Rot. Bonds3

About 1-[(5-amino-1,3-benzoxazol-2-yl)-methylamino]-2-methylpropan-2-ol

1-[(5-amino-1,3-benzoxazol-2-yl)-methylamino]-2-methylpropan-2-ol (PubChem CID 79890676) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 1-[(5-amino-1,3-benzoxazol-2-yl)-methylamino]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[(5-amino-1,3-benzoxazol-2-yl)-methylamino]-2-methylpropan-2-ol
PubChem CID79890676
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name1-[(5-amino-1,3-benzoxazol-2-yl)-methylamino]-2-methylpropan-2-ol
SMILESCN(CC(C)(C)O)c1nc2cc(N)ccc2o1
InChIInChI=1S/C12H17N3O2/c1-12(2,16)7-15(3)11-14-9-6-8(13)4-5-10(9)17-11/h4-6,16H,7,13H2,1-3H3
InChIKeyIXQBZHVAXISUGU-UHFFFAOYSA-N
XLogP1.62
TPSA75.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 51.62
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 1-[(5-amino-1,3-benzoxazol-2-yl)-methylamino]-2-methylpropan-2-ol?
The IUPAC name of 1-[(5-amino-1,3-benzoxazol-2-yl)-methylamino]-2-methylpropan-2-ol (CID 79890676) is 1-[(5-amino-1,3-benzoxazol-2-yl)-methylamino]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[(5-amino-1,3-benzoxazol-2-yl)-methylamino]-2-methylpropan-2-ol?
The canonical SMILES for 1-[(5-amino-1,3-benzoxazol-2-yl)-methylamino]-2-methylpropan-2-ol is CN(CC(C)(C)O)c1nc2cc(N)ccc2o1.
What is the InChIKey of 1-[(5-amino-1,3-benzoxazol-2-yl)-methylamino]-2-methylpropan-2-ol?
The InChIKey is IXQBZHVAXISUGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-12(2,16)7-15(3)11-14-9-6-8(13)4-5-10(9)17-11/h4-6,16H,7,13H2,1-3H3.
What are the key properties of 1-[(5-amino-1,3-benzoxazol-2-yl)-methylamino]-2-methylpropan-2-ol?
1-[(5-amino-1,3-benzoxazol-2-yl)-methylamino]-2-methylpropan-2-ol has a molecular weight of 235.29 g/mol, XLogP of 1.62, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-amino-1,3-benzoxazol-2-yl)-methylamino]-2-methylpropan-2-ol is sourced from PubChem (CID 79890676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).