[4-(3-methylbutyl)phenyl]-piperidin-4-ylmethanone;hydrochloride

C17H26ClNO — CID 162315237

IUPAC[4-(3-methylbutyl)phenyl]-piperidin-4-ylmethanone;hydrochloride
SMILESCC(C)CCc1ccc(C(=O)C2CCNCC2)cc1.Cl
InChIInChI=1S/C17H25NO.ClH/c1-13(2)3-4-14-5-7-15(8-6-14)17(19)16-9-11-18-12-10-16;/h5-8,13,16,18H,3-4,9-12H2,1-2H3;1H
InChIKeyZQCWVZKLIOVAAE-UHFFFAOYSA-N
MW295.85 g/mol
LogP3.88
Rot. Bonds5

About [4-(3-methylbutyl)phenyl]-piperidin-4-ylmethanone;hydrochloride

[4-(3-methylbutyl)phenyl]-piperidin-4-ylmethanone;hydrochloride (PubChem CID 162315237) has the molecular formula C17H26ClNO and a molecular weight of 295.85 g/mol. Its IUPAC name is [4-(3-methylbutyl)phenyl]-piperidin-4-ylmethanone;hydrochloride.

Molecular Properties

Compound Name[4-(3-methylbutyl)phenyl]-piperidin-4-ylmethanone;hydrochloride
PubChem CID162315237
Molecular FormulaC17H26ClNO
Molecular Weight295.85 g/mol
Exact Mass295.17
IUPAC Name[4-(3-methylbutyl)phenyl]-piperidin-4-ylmethanone;hydrochloride
SMILESCC(C)CCc1ccc(C(=O)C2CCNCC2)cc1.Cl
InChIInChI=1S/C17H25NO.ClH/c1-13(2)3-4-14-5-7-15(8-6-14)17(19)16-9-11-18-12-10-16;/h5-8,13,16,18H,3-4,9-12H2,1-2H3;1H
InChIKeyZQCWVZKLIOVAAE-UHFFFAOYSA-N
XLogP3.88
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.85
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [4-(3-methylbutyl)phenyl]-piperidin-4-ylmethanone;hydrochloride?
The IUPAC name of [4-(3-methylbutyl)phenyl]-piperidin-4-ylmethanone;hydrochloride (CID 162315237) is [4-(3-methylbutyl)phenyl]-piperidin-4-ylmethanone;hydrochloride.
What is the SMILES notation for [4-(3-methylbutyl)phenyl]-piperidin-4-ylmethanone;hydrochloride?
The canonical SMILES for [4-(3-methylbutyl)phenyl]-piperidin-4-ylmethanone;hydrochloride is CC(C)CCc1ccc(C(=O)C2CCNCC2)cc1.Cl.
What is the InChIKey of [4-(3-methylbutyl)phenyl]-piperidin-4-ylmethanone;hydrochloride?
The InChIKey is ZQCWVZKLIOVAAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO.ClH/c1-13(2)3-4-14-5-7-15(8-6-14)17(19)16-9-11-18-12-10-16;/h5-8,13,16,18H,3-4,9-12H2,1-2H3;1H.
What are the key properties of [4-(3-methylbutyl)phenyl]-piperidin-4-ylmethanone;hydrochloride?
[4-(3-methylbutyl)phenyl]-piperidin-4-ylmethanone;hydrochloride has a molecular weight of 295.85 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-methylbutyl)phenyl]-piperidin-4-ylmethanone;hydrochloride is sourced from PubChem (CID 162315237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).