1-[2-(4-tert-butylphenyl)-2-chloroethyl]-2-methylpiperidine

C18H28ClN — CID 82214703

IUPAC1-[2-(4-tert-butylphenyl)-2-chloroethyl]-2-methylpiperidine
SMILESCC1CCCCN1CC(Cl)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C18H28ClN/c1-14-7-5-6-12-20(14)13-17(19)15-8-10-16(11-9-15)18(2,3)4/h8-11,14,17H,5-7,12-13H2,1-4H3
InChIKeySDSYEZBICIQGJX-UHFFFAOYSA-N
MW293.88 g/mol
LogP5.14
Rot. Bonds3

About 1-[2-(4-tert-butylphenyl)-2-chloroethyl]-2-methylpiperidine

1-[2-(4-tert-butylphenyl)-2-chloroethyl]-2-methylpiperidine (PubChem CID 82214703) has the molecular formula C18H28ClN and a molecular weight of 293.88 g/mol. Its IUPAC name is 1-[2-(4-tert-butylphenyl)-2-chloroethyl]-2-methylpiperidine.

Molecular Properties

Compound Name1-[2-(4-tert-butylphenyl)-2-chloroethyl]-2-methylpiperidine
PubChem CID82214703
Molecular FormulaC18H28ClN
Molecular Weight293.88 g/mol
Exact Mass293.19
IUPAC Name1-[2-(4-tert-butylphenyl)-2-chloroethyl]-2-methylpiperidine
SMILESCC1CCCCN1CC(Cl)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C18H28ClN/c1-14-7-5-6-12-20(14)13-17(19)15-8-10-16(11-9-15)18(2,3)4/h8-11,14,17H,5-7,12-13H2,1-4H3
InChIKeySDSYEZBICIQGJX-UHFFFAOYSA-N
XLogP5.14
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.88
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[2-(4-tert-butylphenyl)-2-chloroethyl]-2-methylpiperidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-tert-butylphenyl)-2-chloroethyl]-2-methylpiperidine?
The IUPAC name of 1-[2-(4-tert-butylphenyl)-2-chloroethyl]-2-methylpiperidine (CID 82214703) is 1-[2-(4-tert-butylphenyl)-2-chloroethyl]-2-methylpiperidine.
What is the SMILES notation for 1-[2-(4-tert-butylphenyl)-2-chloroethyl]-2-methylpiperidine?
The canonical SMILES for 1-[2-(4-tert-butylphenyl)-2-chloroethyl]-2-methylpiperidine is CC1CCCCN1CC(Cl)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-[2-(4-tert-butylphenyl)-2-chloroethyl]-2-methylpiperidine?
The InChIKey is SDSYEZBICIQGJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28ClN/c1-14-7-5-6-12-20(14)13-17(19)15-8-10-16(11-9-15)18(2,3)4/h8-11,14,17H,5-7,12-13H2,1-4H3.
What are the key properties of 1-[2-(4-tert-butylphenyl)-2-chloroethyl]-2-methylpiperidine?
1-[2-(4-tert-butylphenyl)-2-chloroethyl]-2-methylpiperidine has a molecular weight of 293.88 g/mol, XLogP of 5.14, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-tert-butylphenyl)-2-chloroethyl]-2-methylpiperidine is sourced from PubChem (CID 82214703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).