2-benzyl-1-[3-(2,2-dimethylpropyl)phenyl]piperidine

C23H31N — CID 160880008

IUPAC2-benzyl-1-[3-(2,2-dimethylpropyl)phenyl]piperidine
SMILESCC(C)(C)Cc1cccc(N2CCCCC2Cc2ccccc2)c1
InChIInChI=1S/C23H31N/c1-23(2,3)18-20-12-9-14-22(17-20)24-15-8-7-13-21(24)16-19-10-5-4-6-11-19/h4-6,9-12,14,17,21H,7-8,13,15-16,18H2,1-3H3
InChIKeyPTUORVKMXZISOY-UHFFFAOYSA-N
MW321.51 g/mol
LogP5.88
Rot. Bonds4

About 2-benzyl-1-[3-(2,2-dimethylpropyl)phenyl]piperidine

2-benzyl-1-[3-(2,2-dimethylpropyl)phenyl]piperidine (PubChem CID 160880008) has the molecular formula C23H31N and a molecular weight of 321.51 g/mol. Its IUPAC name is 2-benzyl-1-[3-(2,2-dimethylpropyl)phenyl]piperidine.

Molecular Properties

Compound Name2-benzyl-1-[3-(2,2-dimethylpropyl)phenyl]piperidine
PubChem CID160880008
Molecular FormulaC23H31N
Molecular Weight321.51 g/mol
Exact Mass321.25
IUPAC Name2-benzyl-1-[3-(2,2-dimethylpropyl)phenyl]piperidine
SMILESCC(C)(C)Cc1cccc(N2CCCCC2Cc2ccccc2)c1
InChIInChI=1S/C23H31N/c1-23(2,3)18-20-12-9-14-22(17-20)24-15-8-7-13-21(24)16-19-10-5-4-6-11-19/h4-6,9-12,14,17,21H,7-8,13,15-16,18H2,1-3H3
InChIKeyPTUORVKMXZISOY-UHFFFAOYSA-N
XLogP5.88
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.51
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-[3-(2,2-dimethylpropyl)phenyl]piperidine?
The IUPAC name of 2-benzyl-1-[3-(2,2-dimethylpropyl)phenyl]piperidine (CID 160880008) is 2-benzyl-1-[3-(2,2-dimethylpropyl)phenyl]piperidine.
What is the SMILES notation for 2-benzyl-1-[3-(2,2-dimethylpropyl)phenyl]piperidine?
The canonical SMILES for 2-benzyl-1-[3-(2,2-dimethylpropyl)phenyl]piperidine is CC(C)(C)Cc1cccc(N2CCCCC2Cc2ccccc2)c1.
What is the InChIKey of 2-benzyl-1-[3-(2,2-dimethylpropyl)phenyl]piperidine?
The InChIKey is PTUORVKMXZISOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N/c1-23(2,3)18-20-12-9-14-22(17-20)24-15-8-7-13-21(24)16-19-10-5-4-6-11-19/h4-6,9-12,14,17,21H,7-8,13,15-16,18H2,1-3H3.
What are the key properties of 2-benzyl-1-[3-(2,2-dimethylpropyl)phenyl]piperidine?
2-benzyl-1-[3-(2,2-dimethylpropyl)phenyl]piperidine has a molecular weight of 321.51 g/mol, XLogP of 5.88, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-[3-(2,2-dimethylpropyl)phenyl]piperidine is sourced from PubChem (CID 160880008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).