propan-2-yl 3-(diaminomethylideneamino)propanoate

C7H15N3O2 — CID 87622471

IUPACpropan-2-yl 3-(diaminomethylideneamino)propanoate
SMILESCC(C)OC(=O)CCN=C(N)N
InChIInChI=1S/C7H15N3O2/c1-5(2)12-6(11)3-4-10-7(8)9/h5H,3-4H2,1-2H3,(H4,8,9,10)
InChIKeyUXTAERKGBMXMRF-UHFFFAOYSA-N
MW173.22 g/mol
LogP-0.40
Rot. Bonds4

About propan-2-yl 3-(diaminomethylideneamino)propanoate

propan-2-yl 3-(diaminomethylideneamino)propanoate (PubChem CID 87622471) has the molecular formula C7H15N3O2 and a molecular weight of 173.22 g/mol. Its IUPAC name is propan-2-yl 3-(diaminomethylideneamino)propanoate.

Molecular Properties

Compound Namepropan-2-yl 3-(diaminomethylideneamino)propanoate
PubChem CID87622471
Molecular FormulaC7H15N3O2
Molecular Weight173.22 g/mol
Exact Mass173.12
IUPAC Namepropan-2-yl 3-(diaminomethylideneamino)propanoate
SMILESCC(C)OC(=O)CCN=C(N)N
InChIInChI=1S/C7H15N3O2/c1-5(2)12-6(11)3-4-10-7(8)9/h5H,3-4H2,1-2H3,(H4,8,9,10)
InChIKeyUXTAERKGBMXMRF-UHFFFAOYSA-N
XLogP-0.40
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
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': '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 propan-2-yl 3-(diaminomethylideneamino)propanoate?
The IUPAC name of propan-2-yl 3-(diaminomethylideneamino)propanoate (CID 87622471) is propan-2-yl 3-(diaminomethylideneamino)propanoate.
What is the SMILES notation for propan-2-yl 3-(diaminomethylideneamino)propanoate?
The canonical SMILES for propan-2-yl 3-(diaminomethylideneamino)propanoate is CC(C)OC(=O)CCN=C(N)N.
What is the InChIKey of propan-2-yl 3-(diaminomethylideneamino)propanoate?
The InChIKey is UXTAERKGBMXMRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15N3O2/c1-5(2)12-6(11)3-4-10-7(8)9/h5H,3-4H2,1-2H3,(H4,8,9,10).
What are the key properties of propan-2-yl 3-(diaminomethylideneamino)propanoate?
propan-2-yl 3-(diaminomethylideneamino)propanoate has a molecular weight of 173.22 g/mol, XLogP of -0.40, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-(diaminomethylideneamino)propanoate is sourced from PubChem (CID 87622471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).