N-(2-aminoethyl)-3-(prop-1-en-2-yliminomethyl)but-3-enamide;ethane;molecular hydrogen

C12H25N3O — CID 145197652

IUPACN-(2-aminoethyl)-3-(prop-1-en-2-yliminomethyl)but-3-enamide;ethane;molecular hydrogen
SMILESC=C(/C=N/C(=C)C)CC(=O)NCCN.CC.[H][H]
InChIInChI=1S/C10H17N3O.C2H6.H2/c1-8(2)13-7-9(3)6-10(14)12-5-4-11;1-2;/h7H,1,3-6,11H2,2H3,(H,12,14);1-2H3;1H/b13-7+;;
InChIKeyXGVUNLZPNGIXRT-JOZOFPPJSA-N
MW227.35 g/mol
LogP1.88
Rot. Bonds6

About N-(2-aminoethyl)-3-(prop-1-en-2-yliminomethyl)but-3-enamide;ethane;molecular hydrogen

N-(2-aminoethyl)-3-(prop-1-en-2-yliminomethyl)but-3-enamide;ethane;molecular hydrogen (PubChem CID 145197652) has the molecular formula C12H25N3O and a molecular weight of 227.35 g/mol. Its IUPAC name is N-(2-aminoethyl)-3-(prop-1-en-2-yliminomethyl)but-3-enamide;ethane;molecular hydrogen.

Molecular Properties

Compound NameN-(2-aminoethyl)-3-(prop-1-en-2-yliminomethyl)but-3-enamide;ethane;molecular hydrogen
PubChem CID145197652
Molecular FormulaC12H25N3O
Molecular Weight227.35 g/mol
Exact Mass227.20
IUPAC NameN-(2-aminoethyl)-3-(prop-1-en-2-yliminomethyl)but-3-enamide;ethane;molecular hydrogen
SMILESC=C(/C=N/C(=C)C)CC(=O)NCCN.CC.[H][H]
InChIInChI=1S/C10H17N3O.C2H6.H2/c1-8(2)13-7-9(3)6-10(14)12-5-4-11;1-2;/h7H,1,3-6,11H2,2H3,(H,12,14);1-2H3;1H/b13-7+;;
InChIKeyXGVUNLZPNGIXRT-JOZOFPPJSA-N
XLogP1.88
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-3-(prop-1-en-2-yliminomethyl)but-3-enamide;ethane;molecular hydrogen?
The IUPAC name of N-(2-aminoethyl)-3-(prop-1-en-2-yliminomethyl)but-3-enamide;ethane;molecular hydrogen (CID 145197652) is N-(2-aminoethyl)-3-(prop-1-en-2-yliminomethyl)but-3-enamide;ethane;molecular hydrogen.
What is the SMILES notation for N-(2-aminoethyl)-3-(prop-1-en-2-yliminomethyl)but-3-enamide;ethane;molecular hydrogen?
The canonical SMILES for N-(2-aminoethyl)-3-(prop-1-en-2-yliminomethyl)but-3-enamide;ethane;molecular hydrogen is C=C(/C=N/C(=C)C)CC(=O)NCCN.CC.[H][H].
What is the InChIKey of N-(2-aminoethyl)-3-(prop-1-en-2-yliminomethyl)but-3-enamide;ethane;molecular hydrogen?
The InChIKey is XGVUNLZPNGIXRT-JOZOFPPJSA-N. The full InChI is InChI=1S/C10H17N3O.C2H6.H2/c1-8(2)13-7-9(3)6-10(14)12-5-4-11;1-2;/h7H,1,3-6,11H2,2H3,(H,12,14);1-2H3;1H/b13-7+;;.
What are the key properties of N-(2-aminoethyl)-3-(prop-1-en-2-yliminomethyl)but-3-enamide;ethane;molecular hydrogen?
N-(2-aminoethyl)-3-(prop-1-en-2-yliminomethyl)but-3-enamide;ethane;molecular hydrogen has a molecular weight of 227.35 g/mol, XLogP of 1.88, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-3-(prop-1-en-2-yliminomethyl)but-3-enamide;ethane;molecular hydrogen is sourced from PubChem (CID 145197652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).