1-[[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]-ethylamino]pentan-3-ol

C12H25N3O — CID 134406165

IUPAC1-[[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]-ethylamino]pentan-3-ol
SMILESCCC(O)CCN(CC)/C(N)=C/C=C(/C)N
InChIInChI=1S/C12H25N3O/c1-4-11(16)8-9-15(5-2)12(14)7-6-10(3)13/h6-7,11,16H,4-5,8-9,13-14H2,1-3H3/b10-6-,12-7+
InChIKeyGIXSXPWVUFZIBA-KMJJTFSOSA-N
MW227.35 g/mol
LogP1.13
Rot. Bonds7

About 1-[[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]-ethylamino]pentan-3-ol

1-[[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]-ethylamino]pentan-3-ol (PubChem CID 134406165) has the molecular formula C12H25N3O and a molecular weight of 227.35 g/mol. Its IUPAC name is 1-[[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]-ethylamino]pentan-3-ol.

Molecular Properties

Compound Name1-[[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]-ethylamino]pentan-3-ol
PubChem CID134406165
Molecular FormulaC12H25N3O
Molecular Weight227.35 g/mol
Exact Mass227.20
IUPAC Name1-[[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]-ethylamino]pentan-3-ol
SMILESCCC(O)CCN(CC)/C(N)=C/C=C(/C)N
InChIInChI=1S/C12H25N3O/c1-4-11(16)8-9-15(5-2)12(14)7-6-10(3)13/h6-7,11,16H,4-5,8-9,13-14H2,1-3H3/b10-6-,12-7+
InChIKeyGIXSXPWVUFZIBA-KMJJTFSOSA-N
XLogP1.13
TPSA75.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 51.13
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]-ethylamino]pentan-3-ol?
The IUPAC name of 1-[[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]-ethylamino]pentan-3-ol (CID 134406165) is 1-[[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]-ethylamino]pentan-3-ol.
What is the SMILES notation for 1-[[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]-ethylamino]pentan-3-ol?
The canonical SMILES for 1-[[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]-ethylamino]pentan-3-ol is CCC(O)CCN(CC)/C(N)=C/C=C(/C)N.
What is the InChIKey of 1-[[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]-ethylamino]pentan-3-ol?
The InChIKey is GIXSXPWVUFZIBA-KMJJTFSOSA-N. The full InChI is InChI=1S/C12H25N3O/c1-4-11(16)8-9-15(5-2)12(14)7-6-10(3)13/h6-7,11,16H,4-5,8-9,13-14H2,1-3H3/b10-6-,12-7+.
What are the key properties of 1-[[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]-ethylamino]pentan-3-ol?
1-[[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]-ethylamino]pentan-3-ol has a molecular weight of 227.35 g/mol, XLogP of 1.13, 7 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]-ethylamino]pentan-3-ol is sourced from PubChem (CID 134406165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).