4-[6-(but-3-enylamino)hexoxy]-N-methylcyclohexan-1-amine

C17H34N2O — CID 174451424

IUPAC4-[6-(but-3-enylamino)hexoxy]-N-methylcyclohexan-1-amine
SMILESC=CCCNCCCCCCOC1CCC(NC)CC1
InChIInChI=1S/C17H34N2O/c1-3-4-13-19-14-7-5-6-8-15-20-17-11-9-16(18-2)10-12-17/h3,16-19H,1,4-15H2,2H3
InChIKeySQHHTMSEOMDTCW-UHFFFAOYSA-N
MW282.47 g/mol
LogP3.26
Rot. Bonds12

About 4-[6-(but-3-enylamino)hexoxy]-N-methylcyclohexan-1-amine

4-[6-(but-3-enylamino)hexoxy]-N-methylcyclohexan-1-amine (PubChem CID 174451424) has the molecular formula C17H34N2O and a molecular weight of 282.47 g/mol. Its IUPAC name is 4-[6-(but-3-enylamino)hexoxy]-N-methylcyclohexan-1-amine.

Molecular Properties

Compound Name4-[6-(but-3-enylamino)hexoxy]-N-methylcyclohexan-1-amine
PubChem CID174451424
Molecular FormulaC17H34N2O
Molecular Weight282.47 g/mol
Exact Mass282.27
IUPAC Name4-[6-(but-3-enylamino)hexoxy]-N-methylcyclohexan-1-amine
SMILESC=CCCNCCCCCCOC1CCC(NC)CC1
InChIInChI=1S/C17H34N2O/c1-3-4-13-19-14-7-5-6-8-15-20-17-11-9-16(18-2)10-12-17/h3,16-19H,1,4-15H2,2H3
InChIKeySQHHTMSEOMDTCW-UHFFFAOYSA-N
XLogP3.26
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.47
LogP ≤ 53.26
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-[6-(but-3-enylamino)hexoxy]-N-methylcyclohexan-1-amine?
The IUPAC name of 4-[6-(but-3-enylamino)hexoxy]-N-methylcyclohexan-1-amine (CID 174451424) is 4-[6-(but-3-enylamino)hexoxy]-N-methylcyclohexan-1-amine.
What is the SMILES notation for 4-[6-(but-3-enylamino)hexoxy]-N-methylcyclohexan-1-amine?
The canonical SMILES for 4-[6-(but-3-enylamino)hexoxy]-N-methylcyclohexan-1-amine is C=CCCNCCCCCCOC1CCC(NC)CC1.
What is the InChIKey of 4-[6-(but-3-enylamino)hexoxy]-N-methylcyclohexan-1-amine?
The InChIKey is SQHHTMSEOMDTCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N2O/c1-3-4-13-19-14-7-5-6-8-15-20-17-11-9-16(18-2)10-12-17/h3,16-19H,1,4-15H2,2H3.
What are the key properties of 4-[6-(but-3-enylamino)hexoxy]-N-methylcyclohexan-1-amine?
4-[6-(but-3-enylamino)hexoxy]-N-methylcyclohexan-1-amine has a molecular weight of 282.47 g/mol, XLogP of 3.26, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(but-3-enylamino)hexoxy]-N-methylcyclohexan-1-amine is sourced from PubChem (CID 174451424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).