1-[(6-amino-1,3-benzoxazol-2-yl)amino]pentan-2-ol

C12H17N3O2 — CID 113495532

IUPAC1-[(6-amino-1,3-benzoxazol-2-yl)amino]pentan-2-ol
SMILESCCCC(O)CNc1nc2ccc(N)cc2o1
InChIInChI=1S/C12H17N3O2/c1-2-3-9(16)7-14-12-15-10-5-4-8(13)6-11(10)17-12/h4-6,9,16H,2-3,7,13H2,1H3,(H,14,15)
InChIKeyVEMPUCKSVBKSGZ-UHFFFAOYSA-N
MW235.29 g/mol
LogP1.98
Rot. Bonds5

About 1-[(6-amino-1,3-benzoxazol-2-yl)amino]pentan-2-ol

1-[(6-amino-1,3-benzoxazol-2-yl)amino]pentan-2-ol (PubChem CID 113495532) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 1-[(6-amino-1,3-benzoxazol-2-yl)amino]pentan-2-ol.

Molecular Properties

Compound Name1-[(6-amino-1,3-benzoxazol-2-yl)amino]pentan-2-ol
PubChem CID113495532
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name1-[(6-amino-1,3-benzoxazol-2-yl)amino]pentan-2-ol
SMILESCCCC(O)CNc1nc2ccc(N)cc2o1
InChIInChI=1S/C12H17N3O2/c1-2-3-9(16)7-14-12-15-10-5-4-8(13)6-11(10)17-12/h4-6,9,16H,2-3,7,13H2,1H3,(H,14,15)
InChIKeyVEMPUCKSVBKSGZ-UHFFFAOYSA-N
XLogP1.98
TPSA84.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[(6-amino-1,3-benzoxazol-2-yl)amino]pentan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(6-amino-1,3-benzoxazol-2-yl)amino]propane-1,2-diol
CID 79893329
2-N-(3-methylbut-2-enyl)-1,3-benzoxazole-2,6-diamine
CID 106182241
2-[(6-amino-1,3-benzoxazol-2-yl)amino]-N-propan-2-ylacetamide
CID 79890029
3-[(6-amino-1,3-benzoxazol-2-yl)amino]-N-butan-2-ylpropanamide
CID 79892916
2-N-(3-propoxypropyl)-1,3-benzoxazole-2,6-diamine
CID 82941930
2-N-(3-methylsulfinylbutyl)-1,3-benzoxazole-2,6-diamine
CID 113490368
2-N-[(1-methylpiperidin-4-yl)methyl]-1,3-benzoxazole-2,6-diamine
CID 79893362
2-[(6-amino-1,3-benzoxazol-2-yl)amino]-2-ethylpropane-1,3-diol
CID 107864566
2-[(6-amino-1,3-benzoxazol-2-yl)amino]ethylurea
CID 83116991
2-N-(pyridin-4-ylmethyl)-1,3-benzoxazole-2,6-diamine
CID 79890232
1-[[(6-amino-1,3-benzoxazol-2-yl)amino]methyl]cyclopentan-1-ol
CID 79892875
2-N-(2-methyl-2-methylsulfonylpropyl)-1,3-benzoxazole-2,6-diamine
CID 79893031

Frequently Asked Questions

What is the IUPAC name of 1-[(6-amino-1,3-benzoxazol-2-yl)amino]pentan-2-ol?
The IUPAC name of 1-[(6-amino-1,3-benzoxazol-2-yl)amino]pentan-2-ol (CID 113495532) is 1-[(6-amino-1,3-benzoxazol-2-yl)amino]pentan-2-ol.
What is the SMILES notation for 1-[(6-amino-1,3-benzoxazol-2-yl)amino]pentan-2-ol?
The canonical SMILES for 1-[(6-amino-1,3-benzoxazol-2-yl)amino]pentan-2-ol is CCCC(O)CNc1nc2ccc(N)cc2o1.
What is the InChIKey of 1-[(6-amino-1,3-benzoxazol-2-yl)amino]pentan-2-ol?
The InChIKey is VEMPUCKSVBKSGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-2-3-9(16)7-14-12-15-10-5-4-8(13)6-11(10)17-12/h4-6,9,16H,2-3,7,13H2,1H3,(H,14,15).
What are the key properties of 1-[(6-amino-1,3-benzoxazol-2-yl)amino]pentan-2-ol?
1-[(6-amino-1,3-benzoxazol-2-yl)amino]pentan-2-ol has a molecular weight of 235.29 g/mol, XLogP of 1.98, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-amino-1,3-benzoxazol-2-yl)amino]pentan-2-ol is sourced from PubChem (CID 113495532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).