4-[methyl-[(3Z)-4-methylhexa-1,3,5-trien-2-yl]amino]butan-2-ol

C₁₂H₂₁NO — CID 156818174

About 4-[methyl-[(3Z)-4-methylhexa-1,3,5-trien-2-yl]amino]butan-2-ol

4-[methyl-[(3Z)-4-methylhexa-1,3,5-trien-2-yl]amino]butan-2-ol (PubChem CID 156818174) has the molecular formula C₁₂H₂₁NO and a molecular weight of 195.31 g/mol. Its IUPAC name is 4-[methyl-[(3Z)-4-methylhexa-1,3,5-trien-2-yl]amino]butan-2-ol.

Molecular Properties

• Compound Name: 4-[methyl-[(3Z)-4-methylhexa-1,3,5-trien-2-yl]amino]butan-2-ol
• PubChem CID: 156818174
• Molecular Formula: C₁₂H₂₁NO
• Molecular Weight: 195.31 g/mol
• Exact Mass: 195.16
• IUPAC Name: 4-[methyl-[(3Z)-4-methylhexa-1,3,5-trien-2-yl]amino]butan-2-ol
• SMILES: C=C/C(C)=C\C(=C)N(C)CCC(C)O
• InChI: InChI=1S/C12H21NO/c1-6-10(2)9-11(3)13(5)8-7-12(4)14/h6,9,12,14H,1,3,7-8H2,2,4-5H3/b10-9-
• InChIKey: NBFAMYQNVDERDG-KTKRTIGZSA-N
• XLogP: 2.34
• TPSA: 23.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 14
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	195.31
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[methyl-[(3Z)-4-methylhexa-1,3,5-trien-2-yl]amino]butan-2-ol?

The IUPAC name of 4-[methyl-[(3Z)-4-methylhexa-1,3,5-trien-2-yl]amino]butan-2-ol (CID 156818174) is 4-[methyl-[(3Z)-4-methylhexa-1,3,5-trien-2-yl]amino]butan-2-ol.

What is the SMILES notation for 4-[methyl-[(3Z)-4-methylhexa-1,3,5-trien-2-yl]amino]butan-2-ol?

The canonical SMILES for 4-[methyl-[(3Z)-4-methylhexa-1,3,5-trien-2-yl]amino]butan-2-ol is C=C/C(C)=C\C(=C)N(C)CCC(C)O.

What is the InChIKey of 4-[methyl-[(3Z)-4-methylhexa-1,3,5-trien-2-yl]amino]butan-2-ol?

The InChIKey is NBFAMYQNVDERDG-KTKRTIGZSA-N. The full InChI is InChI=1S/C12H21NO/c1-6-10(2)9-11(3)13(5)8-7-12(4)14/h6,9,12,14H,1,3,7-8H2,2,4-5H3/b10-9-.

What are the key properties of 4-[methyl-[(3Z)-4-methylhexa-1,3,5-trien-2-yl]amino]butan-2-ol?

4-[methyl-[(3Z)-4-methylhexa-1,3,5-trien-2-yl]amino]butan-2-ol has a molecular weight of 195.31 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[methyl-[(3Z)-4-methylhexa-1,3,5-trien-2-yl]amino]butan-2-ol is sourced from PubChem (CID 156818174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156818174 — identifiers, structure, computed properties (public domain)

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