4-(1-bromoethyl)-1-(3-methylbutan-2-yl)piperidine

C12H24BrN — CID 130663265

IUPAC4-(1-bromoethyl)-1-(3-methylbutan-2-yl)piperidine
SMILESCC(C)C(C)N1CCC(C(C)Br)CC1
InChIInChI=1S/C12H24BrN/c1-9(2)11(4)14-7-5-12(6-8-14)10(3)13/h9-12H,5-8H2,1-4H3
InChIKeyIUTCKTMSXCPKCK-UHFFFAOYSA-N
MW262.23 g/mol
LogP3.53
Rot. Bonds3

About 4-(1-bromoethyl)-1-(3-methylbutan-2-yl)piperidine

4-(1-bromoethyl)-1-(3-methylbutan-2-yl)piperidine (PubChem CID 130663265) has the molecular formula C12H24BrN and a molecular weight of 262.23 g/mol. Its IUPAC name is 4-(1-bromoethyl)-1-(3-methylbutan-2-yl)piperidine.

Molecular Properties

Compound Name4-(1-bromoethyl)-1-(3-methylbutan-2-yl)piperidine
PubChem CID130663265
Molecular FormulaC12H24BrN
Molecular Weight262.23 g/mol
Exact Mass261.11
IUPAC Name4-(1-bromoethyl)-1-(3-methylbutan-2-yl)piperidine
SMILESCC(C)C(C)N1CCC(C(C)Br)CC1
InChIInChI=1S/C12H24BrN/c1-9(2)11(4)14-7-5-12(6-8-14)10(3)13/h9-12H,5-8H2,1-4H3
InChIKeyIUTCKTMSXCPKCK-UHFFFAOYSA-N
XLogP3.53
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.23
LogP ≤ 53.53
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 4-(1-bromoethyl)-1-(3-methylbutan-2-yl)piperidine?
The IUPAC name of 4-(1-bromoethyl)-1-(3-methylbutan-2-yl)piperidine (CID 130663265) is 4-(1-bromoethyl)-1-(3-methylbutan-2-yl)piperidine.
What is the SMILES notation for 4-(1-bromoethyl)-1-(3-methylbutan-2-yl)piperidine?
The canonical SMILES for 4-(1-bromoethyl)-1-(3-methylbutan-2-yl)piperidine is CC(C)C(C)N1CCC(C(C)Br)CC1.
What is the InChIKey of 4-(1-bromoethyl)-1-(3-methylbutan-2-yl)piperidine?
The InChIKey is IUTCKTMSXCPKCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24BrN/c1-9(2)11(4)14-7-5-12(6-8-14)10(3)13/h9-12H,5-8H2,1-4H3.
What are the key properties of 4-(1-bromoethyl)-1-(3-methylbutan-2-yl)piperidine?
4-(1-bromoethyl)-1-(3-methylbutan-2-yl)piperidine has a molecular weight of 262.23 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-bromoethyl)-1-(3-methylbutan-2-yl)piperidine is sourced from PubChem (CID 130663265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).