4-(diaminomethylideneamino)butyl acetate

C7H15N3O2 — CID 18681250

IUPAC4-(diaminomethylideneamino)butyl acetate
SMILESCC(=O)OCCCCN=C(N)N
InChIInChI=1S/C7H15N3O2/c1-6(11)12-5-3-2-4-10-7(8)9/h2-5H2,1H3,(H4,8,9,10)
InChIKeyICJOFGMDKSHBOU-UHFFFAOYSA-N
MW173.22 g/mol
LogP-0.40
Rot. Bonds5

About 4-(diaminomethylideneamino)butyl acetate

4-(diaminomethylideneamino)butyl acetate (PubChem CID 18681250) has the molecular formula C7H15N3O2 and a molecular weight of 173.22 g/mol. Its IUPAC name is 4-(diaminomethylideneamino)butyl acetate.

Molecular Properties

Compound Name4-(diaminomethylideneamino)butyl acetate
PubChem CID18681250
Molecular FormulaC7H15N3O2
Molecular Weight173.22 g/mol
Exact Mass173.12
IUPAC Name4-(diaminomethylideneamino)butyl acetate
SMILESCC(=O)OCCCCN=C(N)N
InChIInChI=1S/C7H15N3O2/c1-6(11)12-5-3-2-4-10-7(8)9/h2-5H2,1H3,(H4,8,9,10)
InChIKeyICJOFGMDKSHBOU-UHFFFAOYSA-N
XLogP-0.40
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.22
LogP ≤ 5-0.40
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 4-(diaminomethylideneamino)butyl acetate?
The IUPAC name of 4-(diaminomethylideneamino)butyl acetate (CID 18681250) is 4-(diaminomethylideneamino)butyl acetate.
What is the SMILES notation for 4-(diaminomethylideneamino)butyl acetate?
The canonical SMILES for 4-(diaminomethylideneamino)butyl acetate is CC(=O)OCCCCN=C(N)N.
What is the InChIKey of 4-(diaminomethylideneamino)butyl acetate?
The InChIKey is ICJOFGMDKSHBOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15N3O2/c1-6(11)12-5-3-2-4-10-7(8)9/h2-5H2,1H3,(H4,8,9,10).
What are the key properties of 4-(diaminomethylideneamino)butyl acetate?
4-(diaminomethylideneamino)butyl acetate has a molecular weight of 173.22 g/mol, XLogP of -0.40, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diaminomethylideneamino)butyl acetate is sourced from PubChem (CID 18681250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).