2-N-(3-methylbut-2-enyl)-1,3-benzoxazole-2,6-diamine

C12H15N3O — CID 106182241

IUPAC2-N-(3-methylbut-2-enyl)-1,3-benzoxazole-2,6-diamine
SMILESCC(C)=CCNc1nc2ccc(N)cc2o1
InChIInChI=1S/C12H15N3O/c1-8(2)5-6-14-12-15-10-4-3-9(13)7-11(10)16-12/h3-5,7H,6,13H2,1-2H3,(H,14,15)
InChIKeyZHBORPNSYCYKIL-UHFFFAOYSA-N
MW217.27 g/mol
LogP2.79
Rot. Bonds3

About 2-N-(3-methylbut-2-enyl)-1,3-benzoxazole-2,6-diamine

2-N-(3-methylbut-2-enyl)-1,3-benzoxazole-2,6-diamine (PubChem CID 106182241) has the molecular formula C12H15N3O and a molecular weight of 217.27 g/mol. Its IUPAC name is 2-N-(3-methylbut-2-enyl)-1,3-benzoxazole-2,6-diamine.

Molecular Properties

Compound Name2-N-(3-methylbut-2-enyl)-1,3-benzoxazole-2,6-diamine
PubChem CID106182241
Molecular FormulaC12H15N3O
Molecular Weight217.27 g/mol
Exact Mass217.12
IUPAC Name2-N-(3-methylbut-2-enyl)-1,3-benzoxazole-2,6-diamine
SMILESCC(C)=CCNc1nc2ccc(N)cc2o1
InChIInChI=1S/C12H15N3O/c1-8(2)5-6-14-12-15-10-4-3-9(13)7-11(10)16-12/h3-5,7H,6,13H2,1-2H3,(H,14,15)
InChIKeyZHBORPNSYCYKIL-UHFFFAOYSA-N
XLogP2.79
TPSA64.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(6-amino-1,3-benzoxazol-2-yl)amino]propane-1,2-diol
CID 79893329
1-[(6-amino-1,3-benzoxazol-2-yl)amino]pentan-2-ol
CID 113495532
2-[(6-amino-1,3-benzoxazol-2-yl)amino]-N-propan-2-ylacetamide
CID 79890029
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
2-N-(cyclohexylmethyl)-1,3-benzoxazole-2,6-diamine
CID 79891086
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-[3-[(6-amino-1,3-benzoxazol-2-yl)amino]propoxy]ethanol
CID 106308873
[2-[[(6-amino-1,3-benzoxazol-2-yl)amino]methyl]cyclohexyl]methanol
CID 79892810

Frequently Asked Questions

What is the IUPAC name of 2-N-(3-methylbut-2-enyl)-1,3-benzoxazole-2,6-diamine?
The IUPAC name of 2-N-(3-methylbut-2-enyl)-1,3-benzoxazole-2,6-diamine (CID 106182241) is 2-N-(3-methylbut-2-enyl)-1,3-benzoxazole-2,6-diamine.
What is the SMILES notation for 2-N-(3-methylbut-2-enyl)-1,3-benzoxazole-2,6-diamine?
The canonical SMILES for 2-N-(3-methylbut-2-enyl)-1,3-benzoxazole-2,6-diamine is CC(C)=CCNc1nc2ccc(N)cc2o1.
What is the InChIKey of 2-N-(3-methylbut-2-enyl)-1,3-benzoxazole-2,6-diamine?
The InChIKey is ZHBORPNSYCYKIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O/c1-8(2)5-6-14-12-15-10-4-3-9(13)7-11(10)16-12/h3-5,7H,6,13H2,1-2H3,(H,14,15).
What are the key properties of 2-N-(3-methylbut-2-enyl)-1,3-benzoxazole-2,6-diamine?
2-N-(3-methylbut-2-enyl)-1,3-benzoxazole-2,6-diamine has a molecular weight of 217.27 g/mol, XLogP of 2.79, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-methylbut-2-enyl)-1,3-benzoxazole-2,6-diamine is sourced from PubChem (CID 106182241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).