(3Z)-3-[(Z)-but-2-enylidene]-4-methylidenecyclohexa-1,5-dien-1-amine;2,3-dimethylbutan-2-ol

C₁₇H₂₇NO — CID 153399902

About (3Z)-3-[(Z)-but-2-enylidene]-4-methylidenecyclohexa-1,5-dien-1-amine;2,3-dimethylbutan-2-ol

(3Z)-3-[(Z)-but-2-enylidene]-4-methylidenecyclohexa-1,5-dien-1-amine;2,3-dimethylbutan-2-ol (PubChem CID 153399902) has the molecular formula C₁₇H₂₇NO and a molecular weight of 261.41 g/mol. Its IUPAC name is (3Z)-3-[(Z)-but-2-enylidene]-4-methylidenecyclohexa-1,5-dien-1-amine;2,3-dimethylbutan-2-ol.

Molecular Properties

• Compound Name: (3Z)-3-[(Z)-but-2-enylidene]-4-methylidenecyclohexa-1,5-dien-1-amine;2,3-dimethylbutan-2-ol
• PubChem CID: 153399902
• Molecular Formula: C₁₇H₂₇NO
• Molecular Weight: 261.41 g/mol
• Exact Mass: 261.21
• IUPAC Name: (3Z)-3-[(Z)-but-2-enylidene]-4-methylidenecyclohexa-1,5-dien-1-amine;2,3-dimethylbutan-2-ol
• SMILES: C=c1ccc(N)c/c1=C/C=C\C.CC(C)C(C)(C)O
• InChI: InChI=1S/C11H13N.C6H14O/c1-3-4-5-10-8-11(12)7-6-9(10)2;1-5(2)6(3,4)7/h3-8H,2,12H2,1H3;5,7H,1-4H3/b4-3-,10-5-
• InChIKey: NSCXXTWKPFDXCY-RFPOSHNXSA-N
• XLogP: 2.45
• TPSA: 46.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	261.41
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[(Z)-but-2-enylidene]-4-methylidenecyclohexa-1,5-dien-1-amine;2,3-dimethylbutan-2-ol?

The IUPAC name of (3Z)-3-[(Z)-but-2-enylidene]-4-methylidenecyclohexa-1,5-dien-1-amine;2,3-dimethylbutan-2-ol (CID 153399902) is (3Z)-3-[(Z)-but-2-enylidene]-4-methylidenecyclohexa-1,5-dien-1-amine;2,3-dimethylbutan-2-ol.

What is the SMILES notation for (3Z)-3-[(Z)-but-2-enylidene]-4-methylidenecyclohexa-1,5-dien-1-amine;2,3-dimethylbutan-2-ol?

The canonical SMILES for (3Z)-3-[(Z)-but-2-enylidene]-4-methylidenecyclohexa-1,5-dien-1-amine;2,3-dimethylbutan-2-ol is C=c1ccc(N)c/c1=C/C=C\C.CC(C)C(C)(C)O.

What is the InChIKey of (3Z)-3-[(Z)-but-2-enylidene]-4-methylidenecyclohexa-1,5-dien-1-amine;2,3-dimethylbutan-2-ol?

The InChIKey is NSCXXTWKPFDXCY-RFPOSHNXSA-N. The full InChI is InChI=1S/C11H13N.C6H14O/c1-3-4-5-10-8-11(12)7-6-9(10)2;1-5(2)6(3,4)7/h3-8H,2,12H2,1H3;5,7H,1-4H3/b4-3-,10-5-;.

What are the key properties of (3Z)-3-[(Z)-but-2-enylidene]-4-methylidenecyclohexa-1,5-dien-1-amine;2,3-dimethylbutan-2-ol?

(3Z)-3-[(Z)-but-2-enylidene]-4-methylidenecyclohexa-1,5-dien-1-amine;2,3-dimethylbutan-2-ol has a molecular weight of 261.41 g/mol, XLogP of 2.45, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-3-[(Z)-but-2-enylidene]-4-methylidenecyclohexa-1,5-dien-1-amine;2,3-dimethylbutan-2-ol is sourced from PubChem (CID 153399902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 153399902 — identifiers, structure, computed properties (public domain)

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