4-[5-(but-3-enylamino)pentoxy]-N-methylcyclohexan-1-amine

C16H32N2O — CID 174464213

IUPAC4-[5-(but-3-enylamino)pentoxy]-N-methylcyclohexan-1-amine
SMILESC=CCCNCCCCCOC1CCC(NC)CC1
InChIInChI=1S/C16H32N2O/c1-3-4-12-18-13-6-5-7-14-19-16-10-8-15(17-2)9-11-16/h3,15-18H,1,4-14H2,2H3
InChIKeyVRNSVVDLZSTGHV-UHFFFAOYSA-N
MW268.44 g/mol
LogP2.87
Rot. Bonds11

About 4-[5-(but-3-enylamino)pentoxy]-N-methylcyclohexan-1-amine

4-[5-(but-3-enylamino)pentoxy]-N-methylcyclohexan-1-amine (PubChem CID 174464213) has the molecular formula C16H32N2O and a molecular weight of 268.44 g/mol. Its IUPAC name is 4-[5-(but-3-enylamino)pentoxy]-N-methylcyclohexan-1-amine.

Molecular Properties

Compound Name4-[5-(but-3-enylamino)pentoxy]-N-methylcyclohexan-1-amine
PubChem CID174464213
Molecular FormulaC16H32N2O
Molecular Weight268.44 g/mol
Exact Mass268.25
IUPAC Name4-[5-(but-3-enylamino)pentoxy]-N-methylcyclohexan-1-amine
SMILESC=CCCNCCCCCOC1CCC(NC)CC1
InChIInChI=1S/C16H32N2O/c1-3-4-12-18-13-6-5-7-14-19-16-10-8-15(17-2)9-11-16/h3,15-18H,1,4-14H2,2H3
InChIKeyVRNSVVDLZSTGHV-UHFFFAOYSA-N
XLogP2.87
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.44
LogP ≤ 52.87
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-[5-(but-3-enylamino)pentoxy]-N-methylcyclohexan-1-amine?
The IUPAC name of 4-[5-(but-3-enylamino)pentoxy]-N-methylcyclohexan-1-amine (CID 174464213) is 4-[5-(but-3-enylamino)pentoxy]-N-methylcyclohexan-1-amine.
What is the SMILES notation for 4-[5-(but-3-enylamino)pentoxy]-N-methylcyclohexan-1-amine?
The canonical SMILES for 4-[5-(but-3-enylamino)pentoxy]-N-methylcyclohexan-1-amine is C=CCCNCCCCCOC1CCC(NC)CC1.
What is the InChIKey of 4-[5-(but-3-enylamino)pentoxy]-N-methylcyclohexan-1-amine?
The InChIKey is VRNSVVDLZSTGHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N2O/c1-3-4-12-18-13-6-5-7-14-19-16-10-8-15(17-2)9-11-16/h3,15-18H,1,4-14H2,2H3.
What are the key properties of 4-[5-(but-3-enylamino)pentoxy]-N-methylcyclohexan-1-amine?
4-[5-(but-3-enylamino)pentoxy]-N-methylcyclohexan-1-amine has a molecular weight of 268.44 g/mol, XLogP of 2.87, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(but-3-enylamino)pentoxy]-N-methylcyclohexan-1-amine is sourced from PubChem (CID 174464213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).