1-[3-[4-(4-chlorobut-1-ynyl)phenoxy]propyl]pyrrolidine

C17H22ClNO — CID 61494281

IUPAC1-[3-[4-(4-chlorobut-1-ynyl)phenoxy]propyl]pyrrolidine
SMILESClCCC#Cc1ccc(OCCCN2CCCC2)cc1
InChIInChI=1S/C17H22ClNO/c18-11-2-1-6-16-7-9-17(10-8-16)20-15-5-14-19-12-3-4-13-19/h7-10H,2-5,11-15H2
InChIKeyZDPGLLYXQHDZFA-UHFFFAOYSA-N
MW291.82 g/mol
LogP3.53
Rot. Bonds6

About 1-[3-[4-(4-chlorobut-1-ynyl)phenoxy]propyl]pyrrolidine

1-[3-[4-(4-chlorobut-1-ynyl)phenoxy]propyl]pyrrolidine (PubChem CID 61494281) has the molecular formula C17H22ClNO and a molecular weight of 291.82 g/mol. Its IUPAC name is 1-[3-[4-(4-chlorobut-1-ynyl)phenoxy]propyl]pyrrolidine.

Molecular Properties

Compound Name1-[3-[4-(4-chlorobut-1-ynyl)phenoxy]propyl]pyrrolidine
PubChem CID61494281
Molecular FormulaC17H22ClNO
Molecular Weight291.82 g/mol
Exact Mass291.14
IUPAC Name1-[3-[4-(4-chlorobut-1-ynyl)phenoxy]propyl]pyrrolidine
SMILESClCCC#Cc1ccc(OCCCN2CCCC2)cc1
InChIInChI=1S/C17H22ClNO/c18-11-2-1-6-16-7-9-17(10-8-16)20-15-5-14-19-12-3-4-13-19/h7-10H,2-5,11-15H2
InChIKeyZDPGLLYXQHDZFA-UHFFFAOYSA-N
XLogP3.53
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.82
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[4-(4-piperidin-1-ylbut-1-ynyl)phenoxy]propyl]piperidine
CID 15941902
2-[2-[4-(4-chlorobut-1-ynyl)phenoxy]ethyl]-1-methylpiperidine
CID 107913150
4-(3-piperidin-1-ylpropoxy)benzonitrile
CID 2994072
2-[4-(4-chlorobut-1-ynyl)phenoxy]ethanol
CID 170468023
1-[2-[4-(4-chlorobut-1-ynyl)-3-fluorophenoxy]ethyl]piperidine
CID 65201769
1-[2-[4-(4-chlorobut-1-ynyl)phenoxy]ethyl]pyridin-2-one
CID 82899386
4-(3-pyrrolidin-1-ylpropoxy)benzamide
CID 91431700
1-[5-(4-chlorophenoxy)pentyl]azepane
CID 127038670
1-[3-(4-phenylphenoxy)propyl]piperidine
CID 56683751
1-[10-(4-chlorophenoxy)decyl]piperidine
CID 70510591
3-[4-fluoro-3-(3-pyrrolidin-1-ylpropoxy)phenyl]prop-2-yn-1-ol
CID 114675221
1-[4-(4-iodophenoxy)butyl]pyrrolidine
CID 2232625

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(4-chlorobut-1-ynyl)phenoxy]propyl]pyrrolidine?
The IUPAC name of 1-[3-[4-(4-chlorobut-1-ynyl)phenoxy]propyl]pyrrolidine (CID 61494281) is 1-[3-[4-(4-chlorobut-1-ynyl)phenoxy]propyl]pyrrolidine.
What is the SMILES notation for 1-[3-[4-(4-chlorobut-1-ynyl)phenoxy]propyl]pyrrolidine?
The canonical SMILES for 1-[3-[4-(4-chlorobut-1-ynyl)phenoxy]propyl]pyrrolidine is ClCCC#Cc1ccc(OCCCN2CCCC2)cc1.
What is the InChIKey of 1-[3-[4-(4-chlorobut-1-ynyl)phenoxy]propyl]pyrrolidine?
The InChIKey is ZDPGLLYXQHDZFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClNO/c18-11-2-1-6-16-7-9-17(10-8-16)20-15-5-14-19-12-3-4-13-19/h7-10H,2-5,11-15H2.
What are the key properties of 1-[3-[4-(4-chlorobut-1-ynyl)phenoxy]propyl]pyrrolidine?
1-[3-[4-(4-chlorobut-1-ynyl)phenoxy]propyl]pyrrolidine has a molecular weight of 291.82 g/mol, XLogP of 3.53, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(4-chlorobut-1-ynyl)phenoxy]propyl]pyrrolidine is sourced from PubChem (CID 61494281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).