4-(3,3,5-trimethylcyclohexyl)oxybut-2-en-1-amine

C13H25NO — CID 77110140

IUPAC4-(3,3,5-trimethylcyclohexyl)oxybut-2-en-1-amine
SMILESCC1CC(OCC=CCN)CC(C)(C)C1
InChIInChI=1S/C13H25NO/c1-11-8-12(10-13(2,3)9-11)15-7-5-4-6-14/h4-5,11-12H,6-10,14H2,1-3H3
InChIKeyQZZBMTVKUURWTD-UHFFFAOYSA-N
MW211.35 g/mol
LogP2.73
Rot. Bonds4

About 4-(3,3,5-trimethylcyclohexyl)oxybut-2-en-1-amine

4-(3,3,5-trimethylcyclohexyl)oxybut-2-en-1-amine (PubChem CID 77110140) has the molecular formula C13H25NO and a molecular weight of 211.35 g/mol. Its IUPAC name is 4-(3,3,5-trimethylcyclohexyl)oxybut-2-en-1-amine.

Molecular Properties

Compound Name4-(3,3,5-trimethylcyclohexyl)oxybut-2-en-1-amine
PubChem CID77110140
Molecular FormulaC13H25NO
Molecular Weight211.35 g/mol
Exact Mass211.19
IUPAC Name4-(3,3,5-trimethylcyclohexyl)oxybut-2-en-1-amine
SMILESCC1CC(OCC=CCN)CC(C)(C)C1
InChIInChI=1S/C13H25NO/c1-11-8-12(10-13(2,3)9-11)15-7-5-4-6-14/h4-5,11-12H,6-10,14H2,1-3H3
InChIKeyQZZBMTVKUURWTD-UHFFFAOYSA-N
XLogP2.73
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.35
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3,3,5-trimethylcyclohexyl)oxybut-2-en-1-amine?
The IUPAC name of 4-(3,3,5-trimethylcyclohexyl)oxybut-2-en-1-amine (CID 77110140) is 4-(3,3,5-trimethylcyclohexyl)oxybut-2-en-1-amine.
What is the SMILES notation for 4-(3,3,5-trimethylcyclohexyl)oxybut-2-en-1-amine?
The canonical SMILES for 4-(3,3,5-trimethylcyclohexyl)oxybut-2-en-1-amine is CC1CC(OCC=CCN)CC(C)(C)C1.
What is the InChIKey of 4-(3,3,5-trimethylcyclohexyl)oxybut-2-en-1-amine?
The InChIKey is QZZBMTVKUURWTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO/c1-11-8-12(10-13(2,3)9-11)15-7-5-4-6-14/h4-5,11-12H,6-10,14H2,1-3H3.
What are the key properties of 4-(3,3,5-trimethylcyclohexyl)oxybut-2-en-1-amine?
4-(3,3,5-trimethylcyclohexyl)oxybut-2-en-1-amine has a molecular weight of 211.35 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3,5-trimethylcyclohexyl)oxybut-2-en-1-amine is sourced from PubChem (CID 77110140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).