3-[(6-amino-1,3-benzoxazol-2-yl)-propan-2-ylamino]propanenitrile

C13H16N4O — CID 79893497

IUPAC3-[(6-amino-1,3-benzoxazol-2-yl)-propan-2-ylamino]propanenitrile
SMILESCC(C)N(CCC#N)c1nc2ccc(N)cc2o1
InChIInChI=1S/C13H16N4O/c1-9(2)17(7-3-6-14)13-16-11-5-4-10(15)8-12(11)18-13/h4-5,8-9H,3,7,15H2,1-2H3
InChIKeyXZUJCJAUJXSQRB-UHFFFAOYSA-N
MW244.30 g/mol
LogP2.54
Rot. Bonds4

About 3-[(6-amino-1,3-benzoxazol-2-yl)-propan-2-ylamino]propanenitrile

3-[(6-amino-1,3-benzoxazol-2-yl)-propan-2-ylamino]propanenitrile (PubChem CID 79893497) has the molecular formula C13H16N4O and a molecular weight of 244.30 g/mol. Its IUPAC name is 3-[(6-amino-1,3-benzoxazol-2-yl)-propan-2-ylamino]propanenitrile.

Molecular Properties

Compound Name3-[(6-amino-1,3-benzoxazol-2-yl)-propan-2-ylamino]propanenitrile
PubChem CID79893497
Molecular FormulaC13H16N4O
Molecular Weight244.30 g/mol
Exact Mass244.13
IUPAC Name3-[(6-amino-1,3-benzoxazol-2-yl)-propan-2-ylamino]propanenitrile
SMILESCC(C)N(CCC#N)c1nc2ccc(N)cc2o1
InChIInChI=1S/C13H16N4O/c1-9(2)17(7-3-6-14)13-16-11-5-4-10(15)8-12(11)18-13/h4-5,8-9H,3,7,15H2,1-2H3
InChIKeyXZUJCJAUJXSQRB-UHFFFAOYSA-N
XLogP2.54
TPSA79.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.30
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-N-butan-2-yl-2-N-(2-methoxyethyl)-1,3-benzoxazole-2,6-diamine
CID 79893060
3-[(6-amino-1,3-benzoxazol-2-yl)methyl-(2-methoxyethyl)amino]propanenitrile
CID 79996157
1-[(6-amino-1,3-benzoxazol-2-yl)-methylamino]propan-2-ol
CID 79892783
2-N-methyl-2-N-(2-methylsulfonylethyl)-1,3-benzoxazole-2,6-diamine
CID 79892602
4-[(6-amino-1,3-benzoxazol-2-yl)sulfanyl]butanenitrile
CID 61358286
3-[amino-(5,6-dimethyl-1,3-benzoxazol-2-yl)amino]propanenitrile
CID 14169857
4-[(6-amino-1,3-benzoxazol-2-yl)sulfinyl]butanenitrile
CID 61366929
2-N-butan-2-yl-2-N-ethyl-1,3-benzoxazole-2,5-diamine
CID 79884734
3-[(6-amino-1,3-benzoxazol-2-yl)-methylamino]benzonitrile
CID 79893304
3-[amino-(5-ethyl-1,3-benzoxazol-2-yl)amino]propanenitrile
CID 13373822
3-[amino-(5-methoxy-1,3-benzoxazol-2-yl)amino]propanenitrile
CID 13373812
2-N-methyl-2-N-(3-phenylpropyl)-1,3-benzoxazole-2,6-diamine
CID 79882308

Frequently Asked Questions

What is the IUPAC name of 3-[(6-amino-1,3-benzoxazol-2-yl)-propan-2-ylamino]propanenitrile?
The IUPAC name of 3-[(6-amino-1,3-benzoxazol-2-yl)-propan-2-ylamino]propanenitrile (CID 79893497) is 3-[(6-amino-1,3-benzoxazol-2-yl)-propan-2-ylamino]propanenitrile.
What is the SMILES notation for 3-[(6-amino-1,3-benzoxazol-2-yl)-propan-2-ylamino]propanenitrile?
The canonical SMILES for 3-[(6-amino-1,3-benzoxazol-2-yl)-propan-2-ylamino]propanenitrile is CC(C)N(CCC#N)c1nc2ccc(N)cc2o1.
What is the InChIKey of 3-[(6-amino-1,3-benzoxazol-2-yl)-propan-2-ylamino]propanenitrile?
The InChIKey is XZUJCJAUJXSQRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O/c1-9(2)17(7-3-6-14)13-16-11-5-4-10(15)8-12(11)18-13/h4-5,8-9H,3,7,15H2,1-2H3.
What are the key properties of 3-[(6-amino-1,3-benzoxazol-2-yl)-propan-2-ylamino]propanenitrile?
3-[(6-amino-1,3-benzoxazol-2-yl)-propan-2-ylamino]propanenitrile has a molecular weight of 244.30 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-amino-1,3-benzoxazol-2-yl)-propan-2-ylamino]propanenitrile is sourced from PubChem (CID 79893497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).