4-[4-(but-3-enylamino)butoxy]-N-methylcyclohexan-1-amine

C15H30N2O — CID 174464254

IUPAC4-[4-(but-3-enylamino)butoxy]-N-methylcyclohexan-1-amine
SMILESC=CCCNCCCCOC1CCC(NC)CC1
InChIInChI=1S/C15H30N2O/c1-3-4-11-17-12-5-6-13-18-15-9-7-14(16-2)8-10-15/h3,14-17H,1,4-13H2,2H3
InChIKeyMTKXRHDGYXXRAX-UHFFFAOYSA-N
MW254.42 g/mol
LogP2.48
Rot. Bonds10

About 4-[4-(but-3-enylamino)butoxy]-N-methylcyclohexan-1-amine

4-[4-(but-3-enylamino)butoxy]-N-methylcyclohexan-1-amine (PubChem CID 174464254) has the molecular formula C15H30N2O and a molecular weight of 254.42 g/mol. Its IUPAC name is 4-[4-(but-3-enylamino)butoxy]-N-methylcyclohexan-1-amine.

Molecular Properties

Compound Name4-[4-(but-3-enylamino)butoxy]-N-methylcyclohexan-1-amine
PubChem CID174464254
Molecular FormulaC15H30N2O
Molecular Weight254.42 g/mol
Exact Mass254.24
IUPAC Name4-[4-(but-3-enylamino)butoxy]-N-methylcyclohexan-1-amine
SMILESC=CCCNCCCCOC1CCC(NC)CC1
InChIInChI=1S/C15H30N2O/c1-3-4-11-17-12-5-6-13-18-15-9-7-14(16-2)8-10-15/h3,14-17H,1,4-13H2,2H3
InChIKeyMTKXRHDGYXXRAX-UHFFFAOYSA-N
XLogP2.48
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.42
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 4-[4-(but-3-enylamino)butoxy]-N-methylcyclohexan-1-amine?
The IUPAC name of 4-[4-(but-3-enylamino)butoxy]-N-methylcyclohexan-1-amine (CID 174464254) is 4-[4-(but-3-enylamino)butoxy]-N-methylcyclohexan-1-amine.
What is the SMILES notation for 4-[4-(but-3-enylamino)butoxy]-N-methylcyclohexan-1-amine?
The canonical SMILES for 4-[4-(but-3-enylamino)butoxy]-N-methylcyclohexan-1-amine is C=CCCNCCCCOC1CCC(NC)CC1.
What is the InChIKey of 4-[4-(but-3-enylamino)butoxy]-N-methylcyclohexan-1-amine?
The InChIKey is MTKXRHDGYXXRAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N2O/c1-3-4-11-17-12-5-6-13-18-15-9-7-14(16-2)8-10-15/h3,14-17H,1,4-13H2,2H3.
What are the key properties of 4-[4-(but-3-enylamino)butoxy]-N-methylcyclohexan-1-amine?
4-[4-(but-3-enylamino)butoxy]-N-methylcyclohexan-1-amine has a molecular weight of 254.42 g/mol, XLogP of 2.48, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(but-3-enylamino)butoxy]-N-methylcyclohexan-1-amine is sourced from PubChem (CID 174464254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).