1-[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]pyrrolidin-3-ol;ethane

C11H23N3O — CID 145197855

IUPAC1-[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]pyrrolidin-3-ol;ethane
SMILESC/C(N)=C/C=C(\N)N1CCC(O)C1.CC
InChIInChI=1S/C9H17N3O.C2H6/c1-7(10)2-3-9(11)12-5-4-8(13)6-12;1-2/h2-3,8,13H,4-6,10-11H2,1H3;1-2H3/b7-2-,9-3+;
InChIKeyKCUPZKJZQHWELD-LUROCKLQSA-N
MW213.32 g/mol
LogP0.74
Rot. Bonds2

About 1-[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]pyrrolidin-3-ol;ethane

1-[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]pyrrolidin-3-ol;ethane (PubChem CID 145197855) has the molecular formula C11H23N3O and a molecular weight of 213.32 g/mol. Its IUPAC name is 1-[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]pyrrolidin-3-ol;ethane.

Molecular Properties

Compound Name1-[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]pyrrolidin-3-ol;ethane
PubChem CID145197855
Molecular FormulaC11H23N3O
Molecular Weight213.32 g/mol
Exact Mass213.18
IUPAC Name1-[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]pyrrolidin-3-ol;ethane
SMILESC/C(N)=C/C=C(\N)N1CCC(O)C1.CC
InChIInChI=1S/C9H17N3O.C2H6/c1-7(10)2-3-9(11)12-5-4-8(13)6-12;1-2/h2-3,8,13H,4-6,10-11H2,1H3;1-2H3/b7-2-,9-3+;
InChIKeyKCUPZKJZQHWELD-LUROCKLQSA-N
XLogP0.74
TPSA75.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]pyrrolidin-3-ol;ethane?
The IUPAC name of 1-[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]pyrrolidin-3-ol;ethane (CID 145197855) is 1-[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]pyrrolidin-3-ol;ethane.
What is the SMILES notation for 1-[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]pyrrolidin-3-ol;ethane?
The canonical SMILES for 1-[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]pyrrolidin-3-ol;ethane is C/C(N)=C/C=C(\N)N1CCC(O)C1.CC.
What is the InChIKey of 1-[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]pyrrolidin-3-ol;ethane?
The InChIKey is KCUPZKJZQHWELD-LUROCKLQSA-N. The full InChI is InChI=1S/C9H17N3O.C2H6/c1-7(10)2-3-9(11)12-5-4-8(13)6-12;1-2/h2-3,8,13H,4-6,10-11H2,1H3;1-2H3/b7-2-,9-3+;.
What are the key properties of 1-[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]pyrrolidin-3-ol;ethane?
1-[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]pyrrolidin-3-ol;ethane has a molecular weight of 213.32 g/mol, XLogP of 0.74, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]pyrrolidin-3-ol;ethane is sourced from PubChem (CID 145197855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).