1-(1-chlorobutyl)pyrrolidine

C8H16ClN — CID 157280241

IUPAC1-(1-chlorobutyl)pyrrolidine
SMILESCCCC(Cl)N1CCCC1
InChIInChI=1S/C8H16ClN/c1-2-5-8(9)10-6-3-4-7-10/h8H,2-7H2,1H3
InChIKeyAZOQFSRJYMERIO-UHFFFAOYSA-N
MW161.68 g/mol
LogP2.45
Rot. Bonds3

About 1-(1-chlorobutyl)pyrrolidine

1-(1-chlorobutyl)pyrrolidine (PubChem CID 157280241) has the molecular formula C8H16ClN and a molecular weight of 161.68 g/mol. Its IUPAC name is 1-(1-chlorobutyl)pyrrolidine.

Molecular Properties

Compound Name1-(1-chlorobutyl)pyrrolidine
PubChem CID157280241
Molecular FormulaC8H16ClN
Molecular Weight161.68 g/mol
Exact Mass161.10
IUPAC Name1-(1-chlorobutyl)pyrrolidine
SMILESCCCC(Cl)N1CCCC1
InChIInChI=1S/C8H16ClN/c1-2-5-8(9)10-6-3-4-7-10/h8H,2-7H2,1H3
InChIKeyAZOQFSRJYMERIO-UHFFFAOYSA-N
XLogP2.45
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.68
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-chlorobutyl)pyrrolidine?
The IUPAC name of 1-(1-chlorobutyl)pyrrolidine (CID 157280241) is 1-(1-chlorobutyl)pyrrolidine.
What is the SMILES notation for 1-(1-chlorobutyl)pyrrolidine?
The canonical SMILES for 1-(1-chlorobutyl)pyrrolidine is CCCC(Cl)N1CCCC1.
What is the InChIKey of 1-(1-chlorobutyl)pyrrolidine?
The InChIKey is AZOQFSRJYMERIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16ClN/c1-2-5-8(9)10-6-3-4-7-10/h8H,2-7H2,1H3.
What are the key properties of 1-(1-chlorobutyl)pyrrolidine?
1-(1-chlorobutyl)pyrrolidine has a molecular weight of 161.68 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-chlorobutyl)pyrrolidine is sourced from PubChem (CID 157280241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).