1-[6-(2-chloro-4-methoxyphenoxy)hexyl]pyrrolidine

C17H26ClNO2 — CID 18921937

IUPAC1-[6-(2-chloro-4-methoxyphenoxy)hexyl]pyrrolidine
SMILESCOc1ccc(OCCCCCCN2CCCC2)c(Cl)c1
InChIInChI=1S/C17H26ClNO2/c1-20-15-8-9-17(16(18)14-15)21-13-7-3-2-4-10-19-11-5-6-12-19/h8-9,14H,2-7,10-13H2,1H3
InChIKeyUSMGQCAWWIZRCF-UHFFFAOYSA-N
MW311.85 g/mol
LogP4.38
Rot. Bonds9

About 1-[6-(2-chloro-4-methoxyphenoxy)hexyl]pyrrolidine

1-[6-(2-chloro-4-methoxyphenoxy)hexyl]pyrrolidine (PubChem CID 18921937) has the molecular formula C17H26ClNO2 and a molecular weight of 311.85 g/mol. Its IUPAC name is 1-[6-(2-chloro-4-methoxyphenoxy)hexyl]pyrrolidine.

Molecular Properties

Compound Name1-[6-(2-chloro-4-methoxyphenoxy)hexyl]pyrrolidine
PubChem CID18921937
Molecular FormulaC17H26ClNO2
Molecular Weight311.85 g/mol
Exact Mass311.17
IUPAC Name1-[6-(2-chloro-4-methoxyphenoxy)hexyl]pyrrolidine
SMILESCOc1ccc(OCCCCCCN2CCCC2)c(Cl)c1
InChIInChI=1S/C17H26ClNO2/c1-20-15-8-9-17(16(18)14-15)21-13-7-3-2-4-10-19-11-5-6-12-19/h8-9,14H,2-7,10-13H2,1H3
InChIKeyUSMGQCAWWIZRCF-UHFFFAOYSA-N
XLogP4.38
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.85
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[5-(2-chlorophenoxy)pentyl]pyrrolidine
CID 2059007
1-[6-(3-methoxyphenoxy)hexyl]piperidine
CID 2232457
1-[7-(2-chloro-4-methoxyphenoxy)heptyl]imidazole
CID 19378833
1-[5-(2-chloro-4-methoxyphenoxy)pentyl]imidazole
CID 18921807
1-[5-methoxy-2-(3-pyrrolidin-1-ylpropoxy)phenyl]-N-methylmethanamine
CID 61493815
1-[4-(4-bromo-2-chlorophenoxy)butyl]pyrrolidine;oxalic acid
CID 2923768
N-[[5-methoxy-2-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]ethanamine
CID 61493816
[1-[6-(2-chloro-4-methoxyphenoxy)hexyl]imidazol-2-yl]methanol
CID 19378825
1-[4-(4-chloro-2-methylphenoxy)butyl]piperidine
CID 2263109
[5-methoxy-2-(2-pyrrolidin-1-ylethoxy)phenyl]methanamine
CID 60879649
1-[5-(4-chlorophenoxy)pentyl]azepane
CID 127038670
1-[10-(4-chlorophenoxy)decyl]piperidine
CID 70510591

Frequently Asked Questions

What is the IUPAC name of 1-[6-(2-chloro-4-methoxyphenoxy)hexyl]pyrrolidine?
The IUPAC name of 1-[6-(2-chloro-4-methoxyphenoxy)hexyl]pyrrolidine (CID 18921937) is 1-[6-(2-chloro-4-methoxyphenoxy)hexyl]pyrrolidine.
What is the SMILES notation for 1-[6-(2-chloro-4-methoxyphenoxy)hexyl]pyrrolidine?
The canonical SMILES for 1-[6-(2-chloro-4-methoxyphenoxy)hexyl]pyrrolidine is COc1ccc(OCCCCCCN2CCCC2)c(Cl)c1.
What is the InChIKey of 1-[6-(2-chloro-4-methoxyphenoxy)hexyl]pyrrolidine?
The InChIKey is USMGQCAWWIZRCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClNO2/c1-20-15-8-9-17(16(18)14-15)21-13-7-3-2-4-10-19-11-5-6-12-19/h8-9,14H,2-7,10-13H2,1H3.
What are the key properties of 1-[6-(2-chloro-4-methoxyphenoxy)hexyl]pyrrolidine?
1-[6-(2-chloro-4-methoxyphenoxy)hexyl]pyrrolidine has a molecular weight of 311.85 g/mol, XLogP of 4.38, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2-chloro-4-methoxyphenoxy)hexyl]pyrrolidine is sourced from PubChem (CID 18921937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).