2-(diaminomethylideneamino)ethyl butanoate

C7H15N3O2 — CID 121338595

IUPAC2-(diaminomethylideneamino)ethyl butanoate
SMILESCCCC(=O)OCCN=C(N)N
InChIInChI=1S/C7H15N3O2/c1-2-3-6(11)12-5-4-10-7(8)9/h2-5H2,1H3,(H4,8,9,10)
InChIKeyKYAKNNXNQULDHN-UHFFFAOYSA-N
MW173.22 g/mol
LogP-0.40
Rot. Bonds5

About 2-(diaminomethylideneamino)ethyl butanoate

2-(diaminomethylideneamino)ethyl butanoate (PubChem CID 121338595) has the molecular formula C7H15N3O2 and a molecular weight of 173.22 g/mol. Its IUPAC name is 2-(diaminomethylideneamino)ethyl butanoate.

Molecular Properties

Compound Name2-(diaminomethylideneamino)ethyl butanoate
PubChem CID121338595
Molecular FormulaC7H15N3O2
Molecular Weight173.22 g/mol
Exact Mass173.12
IUPAC Name2-(diaminomethylideneamino)ethyl butanoate
SMILESCCCC(=O)OCCN=C(N)N
InChIInChI=1S/C7H15N3O2/c1-2-3-6(11)12-5-4-10-7(8)9/h2-5H2,1H3,(H4,8,9,10)
InChIKeyKYAKNNXNQULDHN-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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Related Compounds

2-butanoyloxyethyl butanoate;methane
CID 161018761
methane;propyl butanoate
CID 157187060
pentyl butanoate
CID 10890
(3-ethoxy-3-oxopropyl) butanoate
CID 86150326
2-carboxyoxyethyl butanoate
CID 140975603
pentadecyl butanoate
CID 560582
CID 161369205
CID 161369205
3-butanoyloxypropanoic acid;ethane
CID 159299960
ethyl 7-(diaminomethylideneamino)heptanoate;hydroiodide
CID 110930117
ethyl (1,2-13C2)butanoate
CID 157463359
ethyl butanoate
CID 7762
2-(diaminomethylideneamino)ethyl 3-(3-methylimidazol-3-ium-1-yl)propanoate bromide
CID 167663958

Frequently Asked Questions

What is the IUPAC name of 2-(diaminomethylideneamino)ethyl butanoate?
The IUPAC name of 2-(diaminomethylideneamino)ethyl butanoate (CID 121338595) is 2-(diaminomethylideneamino)ethyl butanoate.
What is the SMILES notation for 2-(diaminomethylideneamino)ethyl butanoate?
The canonical SMILES for 2-(diaminomethylideneamino)ethyl butanoate is CCCC(=O)OCCN=C(N)N.
What is the InChIKey of 2-(diaminomethylideneamino)ethyl butanoate?
The InChIKey is KYAKNNXNQULDHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15N3O2/c1-2-3-6(11)12-5-4-10-7(8)9/h2-5H2,1H3,(H4,8,9,10).
What are the key properties of 2-(diaminomethylideneamino)ethyl butanoate?
2-(diaminomethylideneamino)ethyl butanoate 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 2-(diaminomethylideneamino)ethyl butanoate is sourced from PubChem (CID 121338595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).