1-butan-2-yl-5-chloro-3,3-dimethylpiperidine

C11H22ClN — CID 12021737

IUPAC1-butan-2-yl-5-chloro-3,3-dimethylpiperidine
SMILESCCC(C)N1CC(Cl)CC(C)(C)C1
InChIInChI=1S/C11H22ClN/c1-5-9(2)13-7-10(12)6-11(3,4)8-13/h9-10H,5-8H2,1-4H3
InChIKeyHRJHSULFYUDYTQ-UHFFFAOYSA-N
MW203.76 g/mol
LogP3.12
Rot. Bonds2

About 1-butan-2-yl-5-chloro-3,3-dimethylpiperidine

1-butan-2-yl-5-chloro-3,3-dimethylpiperidine (PubChem CID 12021737) has the molecular formula C11H22ClN and a molecular weight of 203.76 g/mol. Its IUPAC name is 1-butan-2-yl-5-chloro-3,3-dimethylpiperidine.

Molecular Properties

Compound Name1-butan-2-yl-5-chloro-3,3-dimethylpiperidine
PubChem CID12021737
Molecular FormulaC11H22ClN
Molecular Weight203.76 g/mol
Exact Mass203.14
IUPAC Name1-butan-2-yl-5-chloro-3,3-dimethylpiperidine
SMILESCCC(C)N1CC(Cl)CC(C)(C)C1
InChIInChI=1S/C11H22ClN/c1-5-9(2)13-7-10(12)6-11(3,4)8-13/h9-10H,5-8H2,1-4H3
InChIKeyHRJHSULFYUDYTQ-UHFFFAOYSA-N
XLogP3.12
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.76
LogP ≤ 53.12
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-5-chloro-3,3-dimethylpiperidine?
The IUPAC name of 1-butan-2-yl-5-chloro-3,3-dimethylpiperidine (CID 12021737) is 1-butan-2-yl-5-chloro-3,3-dimethylpiperidine.
What is the SMILES notation for 1-butan-2-yl-5-chloro-3,3-dimethylpiperidine?
The canonical SMILES for 1-butan-2-yl-5-chloro-3,3-dimethylpiperidine is CCC(C)N1CC(Cl)CC(C)(C)C1.
What is the InChIKey of 1-butan-2-yl-5-chloro-3,3-dimethylpiperidine?
The InChIKey is HRJHSULFYUDYTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22ClN/c1-5-9(2)13-7-10(12)6-11(3,4)8-13/h9-10H,5-8H2,1-4H3.
What are the key properties of 1-butan-2-yl-5-chloro-3,3-dimethylpiperidine?
1-butan-2-yl-5-chloro-3,3-dimethylpiperidine has a molecular weight of 203.76 g/mol, XLogP of 3.12, 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-5-chloro-3,3-dimethylpiperidine is sourced from PubChem (CID 12021737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).