(E)-1,3-diaminobut-1-en-1-ol

C4H10N2O — CID 118411260

IUPAC(E)-1,3-diaminobut-1-en-1-ol
SMILESCC(N)/C=C(\N)O
InChIInChI=1S/C4H10N2O/c1-3(5)2-4(6)7/h2-3,7H,5-6H2,1H3/b4-2+
InChIKeyGUPFKYFLTHTNLG-DUXPYHPUSA-N
MW102.14 g/mol
LogP-0.31
Rot. Bonds1

About (E)-1,3-diaminobut-1-en-1-ol

(E)-1,3-diaminobut-1-en-1-ol (PubChem CID 118411260) has the molecular formula C4H10N2O and a molecular weight of 102.14 g/mol. Its IUPAC name is (E)-1,3-diaminobut-1-en-1-ol.

Molecular Properties

Compound Name(E)-1,3-diaminobut-1-en-1-ol
PubChem CID118411260
Molecular FormulaC4H10N2O
Molecular Weight102.14 g/mol
Exact Mass102.08
IUPAC Name(E)-1,3-diaminobut-1-en-1-ol
SMILESCC(N)/C=C(\N)O
InChIInChI=1S/C4H10N2O/c1-3(5)2-4(6)7/h2-3,7H,5-6H2,1H3/b4-2+
InChIKeyGUPFKYFLTHTNLG-DUXPYHPUSA-N
XLogP-0.31
TPSA72.27 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500102.14
LogP ≤ 5-0.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1,3-diaminobut-1-en-1-ol?
The IUPAC name of (E)-1,3-diaminobut-1-en-1-ol (CID 118411260) is (E)-1,3-diaminobut-1-en-1-ol.
What is the SMILES notation for (E)-1,3-diaminobut-1-en-1-ol?
The canonical SMILES for (E)-1,3-diaminobut-1-en-1-ol is CC(N)/C=C(\N)O.
What is the InChIKey of (E)-1,3-diaminobut-1-en-1-ol?
The InChIKey is GUPFKYFLTHTNLG-DUXPYHPUSA-N. The full InChI is InChI=1S/C4H10N2O/c1-3(5)2-4(6)7/h2-3,7H,5-6H2,1H3/b4-2+.
What are the key properties of (E)-1,3-diaminobut-1-en-1-ol?
(E)-1,3-diaminobut-1-en-1-ol has a molecular weight of 102.14 g/mol, XLogP of -0.31, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,3-diaminobut-1-en-1-ol is sourced from PubChem (CID 118411260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).