(2S)-2-[(1S)-1-(4-chlorophenyl)-3-methylbutyl]piperidine;hydrochloride

C16H25Cl2N — CID 134817222

IUPAC(2S)-2-[(1S)-1-(4-chlorophenyl)-3-methylbutyl]piperidine;hydrochloride
SMILESCC(C)C[C@@H](c1ccc(Cl)cc1)[C@@H]1CCCCN1.Cl
InChIInChI=1S/C16H24ClN.ClH/c1-12(2)11-15(16-5-3-4-10-18-16)13-6-8-14(17)9-7-13;/h6-9,12,15-16,18H,3-5,10-11H2,1-2H3;1H/t15-,16-;/m0./s1
InChIKeyOTVLYTHPUXHDAQ-MOGJOVFKSA-N
MW302.29 g/mol
LogP5.03
Rot. Bonds4

About (2S)-2-[(1S)-1-(4-chlorophenyl)-3-methylbutyl]piperidine;hydrochloride

(2S)-2-[(1S)-1-(4-chlorophenyl)-3-methylbutyl]piperidine;hydrochloride (PubChem CID 134817222) has the molecular formula C16H25Cl2N and a molecular weight of 302.29 g/mol. Its IUPAC name is (2S)-2-[(1S)-1-(4-chlorophenyl)-3-methylbutyl]piperidine;hydrochloride.

Molecular Properties

Compound Name(2S)-2-[(1S)-1-(4-chlorophenyl)-3-methylbutyl]piperidine;hydrochloride
PubChem CID134817222
Molecular FormulaC16H25Cl2N
Molecular Weight302.29 g/mol
Exact Mass301.14
IUPAC Name(2S)-2-[(1S)-1-(4-chlorophenyl)-3-methylbutyl]piperidine;hydrochloride
SMILESCC(C)C[C@@H](c1ccc(Cl)cc1)[C@@H]1CCCCN1.Cl
InChIInChI=1S/C16H24ClN.ClH/c1-12(2)11-15(16-5-3-4-10-18-16)13-6-8-14(17)9-7-13;/h6-9,12,15-16,18H,3-5,10-11H2,1-2H3;1H/t15-,16-;/m0./s1
InChIKeyOTVLYTHPUXHDAQ-MOGJOVFKSA-N
XLogP5.03
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.29
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1S)-1-(4-chlorophenyl)-3-methylbutyl]piperidine;hydrochloride?
The IUPAC name of (2S)-2-[(1S)-1-(4-chlorophenyl)-3-methylbutyl]piperidine;hydrochloride (CID 134817222) is (2S)-2-[(1S)-1-(4-chlorophenyl)-3-methylbutyl]piperidine;hydrochloride.
What is the SMILES notation for (2S)-2-[(1S)-1-(4-chlorophenyl)-3-methylbutyl]piperidine;hydrochloride?
The canonical SMILES for (2S)-2-[(1S)-1-(4-chlorophenyl)-3-methylbutyl]piperidine;hydrochloride is CC(C)C[C@@H](c1ccc(Cl)cc1)[C@@H]1CCCCN1.Cl.
What is the InChIKey of (2S)-2-[(1S)-1-(4-chlorophenyl)-3-methylbutyl]piperidine;hydrochloride?
The InChIKey is OTVLYTHPUXHDAQ-MOGJOVFKSA-N. The full InChI is InChI=1S/C16H24ClN.ClH/c1-12(2)11-15(16-5-3-4-10-18-16)13-6-8-14(17)9-7-13;/h6-9,12,15-16,18H,3-5,10-11H2,1-2H3;1H/t15-,16-;/m0./s1.
What are the key properties of (2S)-2-[(1S)-1-(4-chlorophenyl)-3-methylbutyl]piperidine;hydrochloride?
(2S)-2-[(1S)-1-(4-chlorophenyl)-3-methylbutyl]piperidine;hydrochloride has a molecular weight of 302.29 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1S)-1-(4-chlorophenyl)-3-methylbutyl]piperidine;hydrochloride is sourced from PubChem (CID 134817222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).