3-[amino-(5-ethyl-1,3-benzoxazol-2-yl)amino]propanenitrile

C12H14N4O — CID 13373822

IUPAC3-[amino-(5-ethyl-1,3-benzoxazol-2-yl)amino]propanenitrile
SMILESCCc1ccc2oc(N(N)CCC#N)nc2c1
InChIInChI=1S/C12H14N4O/c1-2-9-4-5-11-10(8-9)15-12(17-11)16(14)7-3-6-13/h4-5,8H,2-3,7,14H2,1H3
InChIKeyORAHDFSYKXNOQB-UHFFFAOYSA-N
MW230.27 g/mol
LogP1.98
Rot. Bonds4

About 3-[amino-(5-ethyl-1,3-benzoxazol-2-yl)amino]propanenitrile

3-[amino-(5-ethyl-1,3-benzoxazol-2-yl)amino]propanenitrile (PubChem CID 13373822) has the molecular formula C12H14N4O and a molecular weight of 230.27 g/mol. Its IUPAC name is 3-[amino-(5-ethyl-1,3-benzoxazol-2-yl)amino]propanenitrile.

Molecular Properties

Compound Name3-[amino-(5-ethyl-1,3-benzoxazol-2-yl)amino]propanenitrile
PubChem CID13373822
Molecular FormulaC12H14N4O
Molecular Weight230.27 g/mol
Exact Mass230.12
IUPAC Name3-[amino-(5-ethyl-1,3-benzoxazol-2-yl)amino]propanenitrile
SMILESCCc1ccc2oc(N(N)CCC#N)nc2c1
InChIInChI=1S/C12H14N4O/c1-2-9-4-5-11-10(8-9)15-12(17-11)16(14)7-3-6-13/h4-5,8H,2-3,7,14H2,1H3
InChIKeyORAHDFSYKXNOQB-UHFFFAOYSA-N
XLogP1.98
TPSA79.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[amino-(5-methoxy-1,3-benzoxazol-2-yl)amino]propanenitrile
CID 13373812
3-[amino-(5,6-dimethyl-1,3-benzoxazol-2-yl)amino]propanenitrile
CID 14169857
3-[amino-(5-phenyl-1,3-benzoxazol-2-yl)amino]propanenitrile
CID 14169853
5-ethyl-N,N-dimethyl-1,3-benzoxazol-2-amine
CID 170202374
3-[amino-(7-methyl-1,3-benzoxazol-2-yl)amino]propanenitrile
CID 13373824
carbon dioxide;5-ethyl-2-methyl-1,3-benzoxazole
CID 162219580
3-[(6-amino-1,3-benzoxazol-2-yl)-propan-2-ylamino]propanenitrile
CID 79893497
N-(1,3-benzoxazol-2-yl)-N-(2-cyanoethyl)formamide
CID 14169922
3-[amino(1,3-benzoxazol-2-yl)amino]butanenitrile
CID 13373834
4-(5-ethyl-1,3-benzoxazol-2-yl)phenol
CID 136658114
3-[(2-methyl-1,3-benzoxazol-5-yl)methylamino]propanenitrile
CID 115230914
2-ethyl-2-(5-ethyl-1,3-benzoxazol-2-yl)butan-1-amine
CID 115430668

Frequently Asked Questions

What is the IUPAC name of 3-[amino-(5-ethyl-1,3-benzoxazol-2-yl)amino]propanenitrile?
The IUPAC name of 3-[amino-(5-ethyl-1,3-benzoxazol-2-yl)amino]propanenitrile (CID 13373822) is 3-[amino-(5-ethyl-1,3-benzoxazol-2-yl)amino]propanenitrile.
What is the SMILES notation for 3-[amino-(5-ethyl-1,3-benzoxazol-2-yl)amino]propanenitrile?
The canonical SMILES for 3-[amino-(5-ethyl-1,3-benzoxazol-2-yl)amino]propanenitrile is CCc1ccc2oc(N(N)CCC#N)nc2c1.
What is the InChIKey of 3-[amino-(5-ethyl-1,3-benzoxazol-2-yl)amino]propanenitrile?
The InChIKey is ORAHDFSYKXNOQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O/c1-2-9-4-5-11-10(8-9)15-12(17-11)16(14)7-3-6-13/h4-5,8H,2-3,7,14H2,1H3.
What are the key properties of 3-[amino-(5-ethyl-1,3-benzoxazol-2-yl)amino]propanenitrile?
3-[amino-(5-ethyl-1,3-benzoxazol-2-yl)amino]propanenitrile has a molecular weight of 230.27 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[amino-(5-ethyl-1,3-benzoxazol-2-yl)amino]propanenitrile is sourced from PubChem (CID 13373822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).