1-[3-(4-tert-butylphenyl)-2-methylpropyl]-3,5-dimethylpiperidine

C21H35N — CID 3051197

IUPAC1-[3-(4-tert-butylphenyl)-2-methylpropyl]-3,5-dimethylpiperidine
SMILESCC(Cc1ccc(C(C)(C)C)cc1)CN1CC(C)CC(C)C1
InChIInChI=1S/C21H35N/c1-16-11-17(2)14-22(13-16)15-18(3)12-19-7-9-20(10-8-19)21(4,5)6/h7-10,16-18H,11-15H2,1-6H3
InChIKeyPNPAYADWLSERQE-UHFFFAOYSA-N
MW301.52 g/mol
LogP5.14
Rot. Bonds4

About 1-[3-(4-tert-butylphenyl)-2-methylpropyl]-3,5-dimethylpiperidine

1-[3-(4-tert-butylphenyl)-2-methylpropyl]-3,5-dimethylpiperidine (PubChem CID 3051197) has the molecular formula C21H35N and a molecular weight of 301.52 g/mol. Its IUPAC name is 1-[3-(4-tert-butylphenyl)-2-methylpropyl]-3,5-dimethylpiperidine.

Molecular Properties

Compound Name1-[3-(4-tert-butylphenyl)-2-methylpropyl]-3,5-dimethylpiperidine
PubChem CID3051197
Molecular FormulaC21H35N
Molecular Weight301.52 g/mol
Exact Mass301.28
IUPAC Name1-[3-(4-tert-butylphenyl)-2-methylpropyl]-3,5-dimethylpiperidine
SMILESCC(Cc1ccc(C(C)(C)C)cc1)CN1CC(C)CC(C)C1
InChIInChI=1S/C21H35N/c1-16-11-17(2)14-22(13-16)15-18(3)12-19-7-9-20(10-8-19)21(4,5)6/h7-10,16-18H,11-15H2,1-6H3
InChIKeyPNPAYADWLSERQE-UHFFFAOYSA-N
XLogP5.14
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.52
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-tert-butylphenyl)-2-methylpropyl]-3,5-dimethylpiperidine?
The IUPAC name of 1-[3-(4-tert-butylphenyl)-2-methylpropyl]-3,5-dimethylpiperidine (CID 3051197) is 1-[3-(4-tert-butylphenyl)-2-methylpropyl]-3,5-dimethylpiperidine.
What is the SMILES notation for 1-[3-(4-tert-butylphenyl)-2-methylpropyl]-3,5-dimethylpiperidine?
The canonical SMILES for 1-[3-(4-tert-butylphenyl)-2-methylpropyl]-3,5-dimethylpiperidine is CC(Cc1ccc(C(C)(C)C)cc1)CN1CC(C)CC(C)C1.
What is the InChIKey of 1-[3-(4-tert-butylphenyl)-2-methylpropyl]-3,5-dimethylpiperidine?
The InChIKey is PNPAYADWLSERQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N/c1-16-11-17(2)14-22(13-16)15-18(3)12-19-7-9-20(10-8-19)21(4,5)6/h7-10,16-18H,11-15H2,1-6H3.
What are the key properties of 1-[3-(4-tert-butylphenyl)-2-methylpropyl]-3,5-dimethylpiperidine?
1-[3-(4-tert-butylphenyl)-2-methylpropyl]-3,5-dimethylpiperidine has a molecular weight of 301.52 g/mol, XLogP of 5.14, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-tert-butylphenyl)-2-methylpropyl]-3,5-dimethylpiperidine is sourced from PubChem (CID 3051197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).