4-[[(3Z)-5-aminohexa-1,3,5-trien-2-yl]-methylamino]butan-2-ol

C11H20N2O — CID 155721816

IUPAC4-[[(3Z)-5-aminohexa-1,3,5-trien-2-yl]-methylamino]butan-2-ol
SMILESC=C(N)/C=C\C(=C)N(C)CCC(C)O
InChIInChI=1S/C11H20N2O/c1-9(12)5-6-10(2)13(4)8-7-11(3)14/h5-6,11,14H,1-2,7-8,12H2,3-4H3/b6-5-
InChIKeyVRAQUHIKSCBJPJ-WAYWQWQTSA-N
MW196.29 g/mol
LogP1.23
Rot. Bonds6

About 4-[[(3Z)-5-aminohexa-1,3,5-trien-2-yl]-methylamino]butan-2-ol

4-[[(3Z)-5-aminohexa-1,3,5-trien-2-yl]-methylamino]butan-2-ol (PubChem CID 155721816) has the molecular formula C11H20N2O and a molecular weight of 196.29 g/mol. Its IUPAC name is 4-[[(3Z)-5-aminohexa-1,3,5-trien-2-yl]-methylamino]butan-2-ol.

Molecular Properties

Compound Name4-[[(3Z)-5-aminohexa-1,3,5-trien-2-yl]-methylamino]butan-2-ol
PubChem CID155721816
Molecular FormulaC11H20N2O
Molecular Weight196.29 g/mol
Exact Mass196.16
IUPAC Name4-[[(3Z)-5-aminohexa-1,3,5-trien-2-yl]-methylamino]butan-2-ol
SMILESC=C(N)/C=C\C(=C)N(C)CCC(C)O
InChIInChI=1S/C11H20N2O/c1-9(12)5-6-10(2)13(4)8-7-11(3)14/h5-6,11,14H,1-2,7-8,12H2,3-4H3/b6-5-
InChIKeyVRAQUHIKSCBJPJ-WAYWQWQTSA-N
XLogP1.23
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[[(3Z)-5-aminohexa-1,3,5-trien-2-yl]-methylamino]butan-2-ol with MolForge

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Related Compounds

1-[[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]-ethylamino]pentan-3-ol
CID 134406165
1-[(4Z)-1,5-diaminohexa-2,4-dienyl]pyrrolidin-3-ol
CID 134406296
1-[(2Z,4Z)-2-(methylamino)hepta-2,4,6-trien-3-yl]piperidin-4-ol
CID 143800909
4-[(4-Aminocyclohexa-1,3-dien-1-yl)-methylamino]butan-2-ol
CID 144712603
2-[[(3Z)-5-aminohexa-1,3,5-trien-2-yl]-methylamino]ethanol
CID 145279712
ethane;4-[methyl-[(3Z)-4-methylhexa-1,3,5-trien-2-yl]amino]butan-2-ol
CID 156818173
3-[2-[methyl-[(3Z)-penta-1,3-dien-2-yl]amino]ethylamino]propan-1-ol
CID 142250726
4-[methyl-[(3Z)-4-methylhexa-1,3,5-trien-2-yl]amino]butan-2-ol
CID 156818174

Frequently Asked Questions

What is the IUPAC name of 4-[[(3Z)-5-aminohexa-1,3,5-trien-2-yl]-methylamino]butan-2-ol?
The IUPAC name of 4-[[(3Z)-5-aminohexa-1,3,5-trien-2-yl]-methylamino]butan-2-ol (CID 155721816) is 4-[[(3Z)-5-aminohexa-1,3,5-trien-2-yl]-methylamino]butan-2-ol.
What is the SMILES notation for 4-[[(3Z)-5-aminohexa-1,3,5-trien-2-yl]-methylamino]butan-2-ol?
The canonical SMILES for 4-[[(3Z)-5-aminohexa-1,3,5-trien-2-yl]-methylamino]butan-2-ol is C=C(N)/C=C\C(=C)N(C)CCC(C)O.
What is the InChIKey of 4-[[(3Z)-5-aminohexa-1,3,5-trien-2-yl]-methylamino]butan-2-ol?
The InChIKey is VRAQUHIKSCBJPJ-WAYWQWQTSA-N. The full InChI is InChI=1S/C11H20N2O/c1-9(12)5-6-10(2)13(4)8-7-11(3)14/h5-6,11,14H,1-2,7-8,12H2,3-4H3/b6-5-.
What are the key properties of 4-[[(3Z)-5-aminohexa-1,3,5-trien-2-yl]-methylamino]butan-2-ol?
4-[[(3Z)-5-aminohexa-1,3,5-trien-2-yl]-methylamino]butan-2-ol has a molecular weight of 196.29 g/mol, XLogP of 1.23, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3Z)-5-aminohexa-1,3,5-trien-2-yl]-methylamino]butan-2-ol is sourced from PubChem (CID 155721816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).