4-[(4-tert-butylphenyl)-phenylmethoxy]-1-methylpiperidine

C23H31NO — CID 19874379

IUPAC4-[(4-tert-butylphenyl)-phenylmethoxy]-1-methylpiperidine
SMILESCN1CCC(OC(c2ccccc2)c2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C23H31NO/c1-23(2,3)20-12-10-19(11-13-20)22(18-8-6-5-7-9-18)25-21-14-16-24(4)17-15-21/h5-13,21-22H,14-17H2,1-4H3
InChIKeyXCJPERYEUJMVPM-UHFFFAOYSA-N
MW337.51 g/mol
LogP5.18
Rot. Bonds4

About 4-[(4-tert-butylphenyl)-phenylmethoxy]-1-methylpiperidine

4-[(4-tert-butylphenyl)-phenylmethoxy]-1-methylpiperidine (PubChem CID 19874379) has the molecular formula C23H31NO and a molecular weight of 337.51 g/mol. Its IUPAC name is 4-[(4-tert-butylphenyl)-phenylmethoxy]-1-methylpiperidine.

Molecular Properties

Compound Name4-[(4-tert-butylphenyl)-phenylmethoxy]-1-methylpiperidine
PubChem CID19874379
Molecular FormulaC23H31NO
Molecular Weight337.51 g/mol
Exact Mass337.24
IUPAC Name4-[(4-tert-butylphenyl)-phenylmethoxy]-1-methylpiperidine
SMILESCN1CCC(OC(c2ccccc2)c2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C23H31NO/c1-23(2,3)20-12-10-19(11-13-20)22(18-8-6-5-7-9-18)25-21-14-16-24(4)17-15-21/h5-13,21-22H,14-17H2,1-4H3
InChIKeyXCJPERYEUJMVPM-UHFFFAOYSA-N
XLogP5.18
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.51
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-tert-butylphenyl)-phenylmethoxy]-1-methylpiperidine?
The IUPAC name of 4-[(4-tert-butylphenyl)-phenylmethoxy]-1-methylpiperidine (CID 19874379) is 4-[(4-tert-butylphenyl)-phenylmethoxy]-1-methylpiperidine.
What is the SMILES notation for 4-[(4-tert-butylphenyl)-phenylmethoxy]-1-methylpiperidine?
The canonical SMILES for 4-[(4-tert-butylphenyl)-phenylmethoxy]-1-methylpiperidine is CN1CCC(OC(c2ccccc2)c2ccc(C(C)(C)C)cc2)CC1.
What is the InChIKey of 4-[(4-tert-butylphenyl)-phenylmethoxy]-1-methylpiperidine?
The InChIKey is XCJPERYEUJMVPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO/c1-23(2,3)20-12-10-19(11-13-20)22(18-8-6-5-7-9-18)25-21-14-16-24(4)17-15-21/h5-13,21-22H,14-17H2,1-4H3.
What are the key properties of 4-[(4-tert-butylphenyl)-phenylmethoxy]-1-methylpiperidine?
4-[(4-tert-butylphenyl)-phenylmethoxy]-1-methylpiperidine has a molecular weight of 337.51 g/mol, XLogP of 5.18, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-tert-butylphenyl)-phenylmethoxy]-1-methylpiperidine is sourced from PubChem (CID 19874379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).