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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Related Compounds

2-N-pentan-3-yl-1,3-benzoxazole-2,4-diamine
CID 79890155
3-[(4-amino-1,3-benzoxazol-2-yl)amino]-2-methylpropan-1-ol
CID 79893465
2-[(4-amino-1,3-benzoxazol-2-yl)amino]ethanol
CID 79890543
2-N-(2,3-dimethylbutyl)-1,3-benzoxazole-2,4-diamine
CID 79892513
2-N-(1-ethoxypropan-2-yl)-1,3-benzoxazole-2,4-diamine
CID 79893288
3-[(4-amino-1,3-benzoxazol-2-yl)methylsulfanyl]butan-1-ol
CID 79998202
2-N-(1-methoxypentan-2-yl)-1,3-benzoxazole-2,4-diamine
CID 79893242
2-N-(2-propan-2-yloxyethyl)-1,3-benzoxazole-2,4-diamine
CID 104758666
1-[(4-amino-1,3-benzoxazol-2-yl)amino]-2,4-dimethylpentan-2-ol
CID 79893328
2-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-1,3-benzoxazole-2,4-diamine
CID 79893422
3-[(5,6-diamino-2-pyridinyl)amino]-4-methylpentan-1-ol
CID 106348219
3-[(4-amino-1,3-benzoxazol-2-yl)amino]propanamide
CID 79890103

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).