3-(methylamino)propylcyanamide

C5H11N3 — CID 153177129

IUPAC3-(methylamino)propylcyanamide
SMILESCNCCCNC#N
InChIInChI=1S/C5H11N3/c1-7-3-2-4-8-5-6/h7-8H,2-4H2,1H3
InChIKeyWFKLLIKGTNSEMS-UHFFFAOYSA-N
MW113.16 g/mol
LogP-0.33
Rot. Bonds4

About 3-(methylamino)propylcyanamide

3-(methylamino)propylcyanamide (PubChem CID 153177129) has the molecular formula C5H11N3 and a molecular weight of 113.16 g/mol. Its IUPAC name is 3-(methylamino)propylcyanamide.

Molecular Properties

Compound Name3-(methylamino)propylcyanamide
PubChem CID153177129
Molecular FormulaC5H11N3
Molecular Weight113.16 g/mol
Exact Mass113.10
IUPAC Name3-(methylamino)propylcyanamide
SMILESCNCCCNC#N
InChIInChI=1S/C5H11N3/c1-7-3-2-4-8-5-6/h7-8H,2-4H2,1H3
InChIKeyWFKLLIKGTNSEMS-UHFFFAOYSA-N
XLogP-0.33
TPSA47.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500113.16
LogP ≤ 5-0.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(methylamino)propylcyanamide?
The IUPAC name of 3-(methylamino)propylcyanamide (CID 153177129) is 3-(methylamino)propylcyanamide.
What is the SMILES notation for 3-(methylamino)propylcyanamide?
The canonical SMILES for 3-(methylamino)propylcyanamide is CNCCCNC#N.
What is the InChIKey of 3-(methylamino)propylcyanamide?
The InChIKey is WFKLLIKGTNSEMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11N3/c1-7-3-2-4-8-5-6/h7-8H,2-4H2,1H3.
What are the key properties of 3-(methylamino)propylcyanamide?
3-(methylamino)propylcyanamide has a molecular weight of 113.16 g/mol, XLogP of -0.33, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylamino)propylcyanamide is sourced from PubChem (CID 153177129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).