1-[6-(4-chlorophenoxy)hexyl]-3-methylpiperidine

C18H28ClNO — CID 127038684

IUPAC1-[6-(4-chlorophenoxy)hexyl]-3-methylpiperidine
SMILESCC1CCCN(CCCCCCOc2ccc(Cl)cc2)C1
InChIInChI=1S/C18H28ClNO/c1-16-7-6-13-20(15-16)12-4-2-3-5-14-21-18-10-8-17(19)9-11-18/h8-11,16H,2-7,12-15H2,1H3
InChIKeyLDQMGOJCUMEESA-UHFFFAOYSA-N
MW309.88 g/mol
LogP5.01
Rot. Bonds8

About 1-[6-(4-chlorophenoxy)hexyl]-3-methylpiperidine

1-[6-(4-chlorophenoxy)hexyl]-3-methylpiperidine (PubChem CID 127038684) has the molecular formula C18H28ClNO and a molecular weight of 309.88 g/mol. Its IUPAC name is 1-[6-(4-chlorophenoxy)hexyl]-3-methylpiperidine.

Molecular Properties

Compound Name1-[6-(4-chlorophenoxy)hexyl]-3-methylpiperidine
PubChem CID127038684
Molecular FormulaC18H28ClNO
Molecular Weight309.88 g/mol
Exact Mass309.19
IUPAC Name1-[6-(4-chlorophenoxy)hexyl]-3-methylpiperidine
SMILESCC1CCCN(CCCCCCOc2ccc(Cl)cc2)C1
InChIInChI=1S/C18H28ClNO/c1-16-7-6-13-20(15-16)12-4-2-3-5-14-21-18-10-8-17(19)9-11-18/h8-11,16H,2-7,12-15H2,1H3
InChIKeyLDQMGOJCUMEESA-UHFFFAOYSA-N
XLogP5.01
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.88
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(4-chlorophenoxy)hexyl]-3-methylpiperidine?
The IUPAC name of 1-[6-(4-chlorophenoxy)hexyl]-3-methylpiperidine (CID 127038684) is 1-[6-(4-chlorophenoxy)hexyl]-3-methylpiperidine.
What is the SMILES notation for 1-[6-(4-chlorophenoxy)hexyl]-3-methylpiperidine?
The canonical SMILES for 1-[6-(4-chlorophenoxy)hexyl]-3-methylpiperidine is CC1CCCN(CCCCCCOc2ccc(Cl)cc2)C1.
What is the InChIKey of 1-[6-(4-chlorophenoxy)hexyl]-3-methylpiperidine?
The InChIKey is LDQMGOJCUMEESA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28ClNO/c1-16-7-6-13-20(15-16)12-4-2-3-5-14-21-18-10-8-17(19)9-11-18/h8-11,16H,2-7,12-15H2,1H3.
What are the key properties of 1-[6-(4-chlorophenoxy)hexyl]-3-methylpiperidine?
1-[6-(4-chlorophenoxy)hexyl]-3-methylpiperidine has a molecular weight of 309.88 g/mol, XLogP of 5.01, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(4-chlorophenoxy)hexyl]-3-methylpiperidine is sourced from PubChem (CID 127038684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).