2-[[(3Z)-5-aminohexa-1,3,5-trien-2-yl]-methylamino]ethanol

C₉H₁₆N₂O — CID 145279712

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

2-[[(3Z)-5-aminohexa-1,3,5-trien-2-yl]-methylamino]ethanol (PubChem CID 145279712) has the molecular formula C₉H₁₆N₂O and a molecular weight of 168.24 g/mol. Its IUPAC name is 2-[[(3Z)-5-aminohexa-1,3,5-trien-2-yl]-methylamino]ethanol.

Molecular Properties

• Compound Name: 2-[[(3Z)-5-aminohexa-1,3,5-trien-2-yl]-methylamino]ethanol
• PubChem CID: 145279712
• Molecular Formula: C₉H₁₆N₂O
• Molecular Weight: 168.24 g/mol
• Exact Mass: 168.13
• IUPAC Name: 2-[[(3Z)-5-aminohexa-1,3,5-trien-2-yl]-methylamino]ethanol
• SMILES: C=C(N)/C=C\C(=C)N(C)CCO
• InChI: InChI=1S/C9H16N2O/c1-8(10)4-5-9(2)11(3)6-7-12/h4-5,12H,1-2,6-7,10H2,3H3/b5-4-
• InChIKey: QMMBZNJFKHYJIP-PLNGDYQASA-N
• XLogP: 0.45
• TPSA: 49.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 12
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	168.24
LogP ≤ 5	0.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(3Z)-5-aminohexa-1,3,5-trien-2-yl]-methylamino]ethanol?

The IUPAC name of 2-[[(3Z)-5-aminohexa-1,3,5-trien-2-yl]-methylamino]ethanol (CID 145279712) is 2-[[(3Z)-5-aminohexa-1,3,5-trien-2-yl]-methylamino]ethanol.

What is the SMILES notation for 2-[[(3Z)-5-aminohexa-1,3,5-trien-2-yl]-methylamino]ethanol?

The canonical SMILES for 2-[[(3Z)-5-aminohexa-1,3,5-trien-2-yl]-methylamino]ethanol is C=C(N)/C=C\C(=C)N(C)CCO.

What is the InChIKey of 2-[[(3Z)-5-aminohexa-1,3,5-trien-2-yl]-methylamino]ethanol?

The InChIKey is QMMBZNJFKHYJIP-PLNGDYQASA-N. The full InChI is InChI=1S/C9H16N2O/c1-8(10)4-5-9(2)11(3)6-7-12/h4-5,12H,1-2,6-7,10H2,3H3/b5-4-.

What are the key properties of 2-[[(3Z)-5-aminohexa-1,3,5-trien-2-yl]-methylamino]ethanol?

2-[[(3Z)-5-aminohexa-1,3,5-trien-2-yl]-methylamino]ethanol has a molecular weight of 168.24 g/mol, XLogP of 0.45, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(3Z)-5-aminohexa-1,3,5-trien-2-yl]-methylamino]ethanol is sourced from PubChem (CID 145279712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 145279712 — identifiers, structure, computed properties (public domain)

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