N-cyano-N'-propan-2-ylpropanimidamide

C7H13N3 — CID 55299461

IUPACN-cyano-N'-propan-2-ylpropanimidamide
SMILESCC/C(=N\C(C)C)NC#N
InChIInChI=1S/C7H13N3/c1-4-7(9-5-8)10-6(2)3/h6H,4H2,1-3H3,(H,9,10)
InChIKeyQEYSWDZHJLZVLL-UHFFFAOYSA-N
MW139.20 g/mol
LogP1.27
Rot. Bonds2

About N-cyano-N'-propan-2-ylpropanimidamide

N-cyano-N'-propan-2-ylpropanimidamide (PubChem CID 55299461) has the molecular formula C7H13N3 and a molecular weight of 139.20 g/mol. Its IUPAC name is N-cyano-N'-propan-2-ylpropanimidamide.

Molecular Properties

Compound NameN-cyano-N'-propan-2-ylpropanimidamide
PubChem CID55299461
Molecular FormulaC7H13N3
Molecular Weight139.20 g/mol
Exact Mass139.11
IUPAC NameN-cyano-N'-propan-2-ylpropanimidamide
SMILESCC/C(=N\C(C)C)NC#N
InChIInChI=1S/C7H13N3/c1-4-7(9-5-8)10-6(2)3/h6H,4H2,1-3H3,(H,9,10)
InChIKeyQEYSWDZHJLZVLL-UHFFFAOYSA-N
XLogP1.27
TPSA48.18 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.20
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-cyano-N'-propan-2-ylpropanimidamide?
The IUPAC name of N-cyano-N'-propan-2-ylpropanimidamide (CID 55299461) is N-cyano-N'-propan-2-ylpropanimidamide.
What is the SMILES notation for N-cyano-N'-propan-2-ylpropanimidamide?
The canonical SMILES for N-cyano-N'-propan-2-ylpropanimidamide is CC/C(=N\C(C)C)NC#N.
What is the InChIKey of N-cyano-N'-propan-2-ylpropanimidamide?
The InChIKey is QEYSWDZHJLZVLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3/c1-4-7(9-5-8)10-6(2)3/h6H,4H2,1-3H3,(H,9,10).
What are the key properties of N-cyano-N'-propan-2-ylpropanimidamide?
N-cyano-N'-propan-2-ylpropanimidamide has a molecular weight of 139.20 g/mol, XLogP of 1.27, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyano-N'-propan-2-ylpropanimidamide is sourced from PubChem (CID 55299461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).