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

C13H19N3O2 — CID 114176695

IUPAC3-[(4-amino-1,3-benzoxazol-2-yl)amino]-4-methylpentan-1-ol
SMILESCC(C)C(CCO)Nc1nc2c(N)cccc2o1
InChIInChI=1S/C13H19N3O2/c1-8(2)10(6-7-17)15-13-16-12-9(14)4-3-5-11(12)18-13/h3-5,8,10,17H,6-7,14H2,1-2H3,(H,15,16)
InChIKeyJGFLPAXPYKXLSN-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.23
Rot. Bonds5

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

3-[(4-amino-1,3-benzoxazol-2-yl)amino]-4-methylpentan-1-ol (PubChem CID 114176695) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 3-[(4-amino-1,3-benzoxazol-2-yl)amino]-4-methylpentan-1-ol.

Molecular Properties

Compound Name3-[(4-amino-1,3-benzoxazol-2-yl)amino]-4-methylpentan-1-ol
PubChem CID114176695
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name3-[(4-amino-1,3-benzoxazol-2-yl)amino]-4-methylpentan-1-ol
SMILESCC(C)C(CCO)Nc1nc2c(N)cccc2o1
InChIInChI=1S/C13H19N3O2/c1-8(2)10(6-7-17)15-13-16-12-9(14)4-3-5-11(12)18-13/h3-5,8,10,17H,6-7,14H2,1-2H3,(H,15,16)
InChIKeyJGFLPAXPYKXLSN-UHFFFAOYSA-N
XLogP2.23
TPSA84.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.23
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]-4-methylpentan-1-ol?
The IUPAC name of 3-[(4-amino-1,3-benzoxazol-2-yl)amino]-4-methylpentan-1-ol (CID 114176695) is 3-[(4-amino-1,3-benzoxazol-2-yl)amino]-4-methylpentan-1-ol.
What is the SMILES notation for 3-[(4-amino-1,3-benzoxazol-2-yl)amino]-4-methylpentan-1-ol?
The canonical SMILES for 3-[(4-amino-1,3-benzoxazol-2-yl)amino]-4-methylpentan-1-ol is CC(C)C(CCO)Nc1nc2c(N)cccc2o1.
What is the InChIKey of 3-[(4-amino-1,3-benzoxazol-2-yl)amino]-4-methylpentan-1-ol?
The InChIKey is JGFLPAXPYKXLSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-8(2)10(6-7-17)15-13-16-12-9(14)4-3-5-11(12)18-13/h3-5,8,10,17H,6-7,14H2,1-2H3,(H,15,16).
What are the key properties of 3-[(4-amino-1,3-benzoxazol-2-yl)amino]-4-methylpentan-1-ol?
3-[(4-amino-1,3-benzoxazol-2-yl)amino]-4-methylpentan-1-ol has a molecular weight of 249.31 g/mol, XLogP of 2.23, 5 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]-4-methylpentan-1-ol is sourced from PubChem (CID 114176695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).