3-[(4-amino-1,3-benzoxazol-2-yl)methyl-cyclopropylamino]propanenitrile

C14H16N4O — CID 79995197

IUPAC3-[(4-amino-1,3-benzoxazol-2-yl)methyl-cyclopropylamino]propanenitrile
SMILESN#CCCN(Cc1nc2c(N)cccc2o1)C1CC1
InChIInChI=1S/C14H16N4O/c15-7-2-8-18(10-5-6-10)9-13-17-14-11(16)3-1-4-12(14)19-13/h1,3-4,10H,2,5-6,8-9,16H2
InChIKeyBRTWCNFXNBEAEZ-UHFFFAOYSA-N
MW256.31 g/mol
LogP2.29
Rot. Bonds5

About 3-[(4-amino-1,3-benzoxazol-2-yl)methyl-cyclopropylamino]propanenitrile

3-[(4-amino-1,3-benzoxazol-2-yl)methyl-cyclopropylamino]propanenitrile (PubChem CID 79995197) has the molecular formula C14H16N4O and a molecular weight of 256.31 g/mol. Its IUPAC name is 3-[(4-amino-1,3-benzoxazol-2-yl)methyl-cyclopropylamino]propanenitrile.

Molecular Properties

Compound Name3-[(4-amino-1,3-benzoxazol-2-yl)methyl-cyclopropylamino]propanenitrile
PubChem CID79995197
Molecular FormulaC14H16N4O
Molecular Weight256.31 g/mol
Exact Mass256.13
IUPAC Name3-[(4-amino-1,3-benzoxazol-2-yl)methyl-cyclopropylamino]propanenitrile
SMILESN#CCCN(Cc1nc2c(N)cccc2o1)C1CC1
InChIInChI=1S/C14H16N4O/c15-7-2-8-18(10-5-6-10)9-13-17-14-11(16)3-1-4-12(14)19-13/h1,3-4,10H,2,5-6,8-9,16H2
InChIKeyBRTWCNFXNBEAEZ-UHFFFAOYSA-N
XLogP2.29
TPSA79.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-amino-1,3-benzoxazol-2-yl)methyl-cyclopropylamino]propanenitrile?
The IUPAC name of 3-[(4-amino-1,3-benzoxazol-2-yl)methyl-cyclopropylamino]propanenitrile (CID 79995197) is 3-[(4-amino-1,3-benzoxazol-2-yl)methyl-cyclopropylamino]propanenitrile.
What is the SMILES notation for 3-[(4-amino-1,3-benzoxazol-2-yl)methyl-cyclopropylamino]propanenitrile?
The canonical SMILES for 3-[(4-amino-1,3-benzoxazol-2-yl)methyl-cyclopropylamino]propanenitrile is N#CCCN(Cc1nc2c(N)cccc2o1)C1CC1.
What is the InChIKey of 3-[(4-amino-1,3-benzoxazol-2-yl)methyl-cyclopropylamino]propanenitrile?
The InChIKey is BRTWCNFXNBEAEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O/c15-7-2-8-18(10-5-6-10)9-13-17-14-11(16)3-1-4-12(14)19-13/h1,3-4,10H,2,5-6,8-9,16H2.
What are the key properties of 3-[(4-amino-1,3-benzoxazol-2-yl)methyl-cyclopropylamino]propanenitrile?
3-[(4-amino-1,3-benzoxazol-2-yl)methyl-cyclopropylamino]propanenitrile has a molecular weight of 256.31 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 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)methyl-cyclopropylamino]propanenitrile is sourced from PubChem (CID 79995197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).