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

C11H15N3O2 — CID 79893465

IUPAC3-[(4-amino-1,3-benzoxazol-2-yl)amino]-2-methylpropan-1-ol
SMILESCC(CO)CNc1nc2c(N)cccc2o1
InChIInChI=1S/C11H15N3O2/c1-7(6-15)5-13-11-14-10-8(12)3-2-4-9(10)16-11/h2-4,7,15H,5-6,12H2,1H3,(H,13,14)
InChIKeyWJKFDYHHGIJPNZ-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.45
Rot. Bonds4

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

3-[(4-amino-1,3-benzoxazol-2-yl)amino]-2-methylpropan-1-ol (PubChem CID 79893465) has the molecular formula C11H15N3O2 and a molecular weight of 221.26 g/mol. Its IUPAC name is 3-[(4-amino-1,3-benzoxazol-2-yl)amino]-2-methylpropan-1-ol.

Molecular Properties

Compound Name3-[(4-amino-1,3-benzoxazol-2-yl)amino]-2-methylpropan-1-ol
PubChem CID79893465
Molecular FormulaC11H15N3O2
Molecular Weight221.26 g/mol
Exact Mass221.12
IUPAC Name3-[(4-amino-1,3-benzoxazol-2-yl)amino]-2-methylpropan-1-ol
SMILESCC(CO)CNc1nc2c(N)cccc2o1
InChIInChI=1S/C11H15N3O2/c1-7(6-15)5-13-11-14-10-8(12)3-2-4-9(10)16-11/h2-4,7,15H,5-6,12H2,1H3,(H,13,14)
InChIKeyWJKFDYHHGIJPNZ-UHFFFAOYSA-N
XLogP1.45
TPSA84.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.45
H-Bond Donors ≤ 53
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 3-[(4-amino-1,3-benzoxazol-2-yl)amino]-2-methylpropan-1-ol?
The IUPAC name of 3-[(4-amino-1,3-benzoxazol-2-yl)amino]-2-methylpropan-1-ol (CID 79893465) is 3-[(4-amino-1,3-benzoxazol-2-yl)amino]-2-methylpropan-1-ol.
What is the SMILES notation for 3-[(4-amino-1,3-benzoxazol-2-yl)amino]-2-methylpropan-1-ol?
The canonical SMILES for 3-[(4-amino-1,3-benzoxazol-2-yl)amino]-2-methylpropan-1-ol is CC(CO)CNc1nc2c(N)cccc2o1.
What is the InChIKey of 3-[(4-amino-1,3-benzoxazol-2-yl)amino]-2-methylpropan-1-ol?
The InChIKey is WJKFDYHHGIJPNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2/c1-7(6-15)5-13-11-14-10-8(12)3-2-4-9(10)16-11/h2-4,7,15H,5-6,12H2,1H3,(H,13,14).
What are the key properties of 3-[(4-amino-1,3-benzoxazol-2-yl)amino]-2-methylpropan-1-ol?
3-[(4-amino-1,3-benzoxazol-2-yl)amino]-2-methylpropan-1-ol has a molecular weight of 221.26 g/mol, XLogP of 1.45, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-amino-1,3-benzoxazol-2-yl)amino]-2-methylpropan-1-ol is sourced from PubChem (CID 79893465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).