1-[3-(4-tert-butylphenyl)-2-methylpropyl]-3-ethylpiperidine

C21H35N — CID 3051199

IUPAC1-[3-(4-tert-butylphenyl)-2-methylpropyl]-3-ethylpiperidine
SMILESCCC1CCCN(CC(C)Cc2ccc(C(C)(C)C)cc2)C1
InChIInChI=1S/C21H35N/c1-6-18-8-7-13-22(16-18)15-17(2)14-19-9-11-20(12-10-19)21(3,4)5/h9-12,17-18H,6-8,13-16H2,1-5H3
InChIKeyJWZXCRWQPCOMJN-UHFFFAOYSA-N
MW301.52 g/mol
LogP5.28
Rot. Bonds5

About 1-[3-(4-tert-butylphenyl)-2-methylpropyl]-3-ethylpiperidine

1-[3-(4-tert-butylphenyl)-2-methylpropyl]-3-ethylpiperidine (PubChem CID 3051199) 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-ethylpiperidine.

Molecular Properties

Compound Name1-[3-(4-tert-butylphenyl)-2-methylpropyl]-3-ethylpiperidine
PubChem CID3051199
Molecular FormulaC21H35N
Molecular Weight301.52 g/mol
Exact Mass301.28
IUPAC Name1-[3-(4-tert-butylphenyl)-2-methylpropyl]-3-ethylpiperidine
SMILESCCC1CCCN(CC(C)Cc2ccc(C(C)(C)C)cc2)C1
InChIInChI=1S/C21H35N/c1-6-18-8-7-13-22(16-18)15-17(2)14-19-9-11-20(12-10-19)21(3,4)5/h9-12,17-18H,6-8,13-16H2,1-5H3
InChIKeyJWZXCRWQPCOMJN-UHFFFAOYSA-N
XLogP5.28
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.52
LogP ≤ 55.28
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-ethylpiperidine?
The IUPAC name of 1-[3-(4-tert-butylphenyl)-2-methylpropyl]-3-ethylpiperidine (CID 3051199) is 1-[3-(4-tert-butylphenyl)-2-methylpropyl]-3-ethylpiperidine.
What is the SMILES notation for 1-[3-(4-tert-butylphenyl)-2-methylpropyl]-3-ethylpiperidine?
The canonical SMILES for 1-[3-(4-tert-butylphenyl)-2-methylpropyl]-3-ethylpiperidine is CCC1CCCN(CC(C)Cc2ccc(C(C)(C)C)cc2)C1.
What is the InChIKey of 1-[3-(4-tert-butylphenyl)-2-methylpropyl]-3-ethylpiperidine?
The InChIKey is JWZXCRWQPCOMJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N/c1-6-18-8-7-13-22(16-18)15-17(2)14-19-9-11-20(12-10-19)21(3,4)5/h9-12,17-18H,6-8,13-16H2,1-5H3.
What are the key properties of 1-[3-(4-tert-butylphenyl)-2-methylpropyl]-3-ethylpiperidine?
1-[3-(4-tert-butylphenyl)-2-methylpropyl]-3-ethylpiperidine has a molecular weight of 301.52 g/mol, XLogP of 5.28, 5 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-ethylpiperidine is sourced from PubChem (CID 3051199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).