3-(diaminomethylideneamino)propyl acetate

C6H13N3O2 — CID 18681332

IUPAC3-(diaminomethylideneamino)propyl acetate
SMILESCC(=O)OCCCN=C(N)N
InChIInChI=1S/C6H13N3O2/c1-5(10)11-4-2-3-9-6(7)8/h2-4H2,1H3,(H4,7,8,9)
InChIKeyFSCYAKBNFFHBGC-UHFFFAOYSA-N
MW159.19 g/mol
LogP-0.79
Rot. Bonds4

About 3-(diaminomethylideneamino)propyl acetate

3-(diaminomethylideneamino)propyl acetate (PubChem CID 18681332) has the molecular formula C6H13N3O2 and a molecular weight of 159.19 g/mol. Its IUPAC name is 3-(diaminomethylideneamino)propyl acetate.

Molecular Properties

Compound Name3-(diaminomethylideneamino)propyl acetate
PubChem CID18681332
Molecular FormulaC6H13N3O2
Molecular Weight159.19 g/mol
Exact Mass159.10
IUPAC Name3-(diaminomethylideneamino)propyl acetate
SMILESCC(=O)OCCCN=C(N)N
InChIInChI=1S/C6H13N3O2/c1-5(10)11-4-2-3-9-6(7)8/h2-4H2,1H3,(H4,7,8,9)
InChIKeyFSCYAKBNFFHBGC-UHFFFAOYSA-N
XLogP-0.79
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.19
LogP ≤ 5-0.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 3-(diaminomethylideneamino)propyl acetate?
The IUPAC name of 3-(diaminomethylideneamino)propyl acetate (CID 18681332) is 3-(diaminomethylideneamino)propyl acetate.
What is the SMILES notation for 3-(diaminomethylideneamino)propyl acetate?
The canonical SMILES for 3-(diaminomethylideneamino)propyl acetate is CC(=O)OCCCN=C(N)N.
What is the InChIKey of 3-(diaminomethylideneamino)propyl acetate?
The InChIKey is FSCYAKBNFFHBGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13N3O2/c1-5(10)11-4-2-3-9-6(7)8/h2-4H2,1H3,(H4,7,8,9).
What are the key properties of 3-(diaminomethylideneamino)propyl acetate?
3-(diaminomethylideneamino)propyl acetate has a molecular weight of 159.19 g/mol, XLogP of -0.79, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diaminomethylideneamino)propyl acetate is sourced from PubChem (CID 18681332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).