1-butan-2-yl-3-chloropyrrolidine

C8H16ClN — CID 79445434

IUPAC1-butan-2-yl-3-chloropyrrolidine
SMILESCCC(C)N1CCC(Cl)C1
InChIInChI=1S/C8H16ClN/c1-3-7(2)10-5-4-8(9)6-10/h7-8H,3-6H2,1-2H3
InChIKeyIXMSTOVBOOZSET-UHFFFAOYSA-N
MW161.68 g/mol
LogP2.10
Rot. Bonds2

About 1-butan-2-yl-3-chloropyrrolidine

1-butan-2-yl-3-chloropyrrolidine (PubChem CID 79445434) has the molecular formula C8H16ClN and a molecular weight of 161.68 g/mol. Its IUPAC name is 1-butan-2-yl-3-chloropyrrolidine.

Molecular Properties

Compound Name1-butan-2-yl-3-chloropyrrolidine
PubChem CID79445434
Molecular FormulaC8H16ClN
Molecular Weight161.68 g/mol
Exact Mass161.10
IUPAC Name1-butan-2-yl-3-chloropyrrolidine
SMILESCCC(C)N1CCC(Cl)C1
InChIInChI=1S/C8H16ClN/c1-3-7(2)10-5-4-8(9)6-10/h7-8H,3-6H2,1-2H3
InChIKeyIXMSTOVBOOZSET-UHFFFAOYSA-N
XLogP2.10
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.68
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-chloropyrrolidine?
The IUPAC name of 1-butan-2-yl-3-chloropyrrolidine (CID 79445434) is 1-butan-2-yl-3-chloropyrrolidine.
What is the SMILES notation for 1-butan-2-yl-3-chloropyrrolidine?
The canonical SMILES for 1-butan-2-yl-3-chloropyrrolidine is CCC(C)N1CCC(Cl)C1.
What is the InChIKey of 1-butan-2-yl-3-chloropyrrolidine?
The InChIKey is IXMSTOVBOOZSET-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16ClN/c1-3-7(2)10-5-4-8(9)6-10/h7-8H,3-6H2,1-2H3.
What are the key properties of 1-butan-2-yl-3-chloropyrrolidine?
1-butan-2-yl-3-chloropyrrolidine has a molecular weight of 161.68 g/mol, XLogP of 2.10, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-chloropyrrolidine is sourced from PubChem (CID 79445434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).