N-butyl-5-methoxy-1,5-dimethylcyclohex-2-en-1-amine

C13H25NO — CID 67926724

IUPACN-butyl-5-methoxy-1,5-dimethylcyclohex-2-en-1-amine
SMILESCCCCNC1(C)C=CCC(C)(OC)C1
InChIInChI=1S/C13H25NO/c1-5-6-10-14-12(2)8-7-9-13(3,11-12)15-4/h7-8,14H,5-6,9-11H2,1-4H3
InChIKeyUXDYSBZVBJMWOH-UHFFFAOYSA-N
MW211.35 g/mol
LogP2.89
Rot. Bonds5

About N-butyl-5-methoxy-1,5-dimethylcyclohex-2-en-1-amine

N-butyl-5-methoxy-1,5-dimethylcyclohex-2-en-1-amine (PubChem CID 67926724) has the molecular formula C13H25NO and a molecular weight of 211.35 g/mol. Its IUPAC name is N-butyl-5-methoxy-1,5-dimethylcyclohex-2-en-1-amine.

Molecular Properties

Compound NameN-butyl-5-methoxy-1,5-dimethylcyclohex-2-en-1-amine
PubChem CID67926724
Molecular FormulaC13H25NO
Molecular Weight211.35 g/mol
Exact Mass211.19
IUPAC NameN-butyl-5-methoxy-1,5-dimethylcyclohex-2-en-1-amine
SMILESCCCCNC1(C)C=CCC(C)(OC)C1
InChIInChI=1S/C13H25NO/c1-5-6-10-14-12(2)8-7-9-13(3,11-12)15-4/h7-8,14H,5-6,9-11H2,1-4H3
InChIKeyUXDYSBZVBJMWOH-UHFFFAOYSA-N
XLogP2.89
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.35
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-5-methoxy-1,5-dimethylcyclohex-2-en-1-amine?
The IUPAC name of N-butyl-5-methoxy-1,5-dimethylcyclohex-2-en-1-amine (CID 67926724) is N-butyl-5-methoxy-1,5-dimethylcyclohex-2-en-1-amine.
What is the SMILES notation for N-butyl-5-methoxy-1,5-dimethylcyclohex-2-en-1-amine?
The canonical SMILES for N-butyl-5-methoxy-1,5-dimethylcyclohex-2-en-1-amine is CCCCNC1(C)C=CCC(C)(OC)C1.
What is the InChIKey of N-butyl-5-methoxy-1,5-dimethylcyclohex-2-en-1-amine?
The InChIKey is UXDYSBZVBJMWOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO/c1-5-6-10-14-12(2)8-7-9-13(3,11-12)15-4/h7-8,14H,5-6,9-11H2,1-4H3.
What are the key properties of N-butyl-5-methoxy-1,5-dimethylcyclohex-2-en-1-amine?
N-butyl-5-methoxy-1,5-dimethylcyclohex-2-en-1-amine has a molecular weight of 211.35 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-5-methoxy-1,5-dimethylcyclohex-2-en-1-amine is sourced from PubChem (CID 67926724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).