(2S,4S)-2-methyl-4-[(4-octylphenyl)methoxy]pyrrolidine;hydrochloride

C20H34ClNO — CID 72704521

IUPAC(2S,4S)-2-methyl-4-[(4-octylphenyl)methoxy]pyrrolidine;hydrochloride
SMILESCCCCCCCCc1ccc(CO[C@@H]2CN[C@@H](C)C2)cc1.Cl
InChIInChI=1S/C20H33NO.ClH/c1-3-4-5-6-7-8-9-18-10-12-19(13-11-18)16-22-20-14-17(2)21-15-20;/h10-13,17,20-21H,3-9,14-16H2,1-2H3;1H/t17-,20-;/m0./s1
InChIKeyWEYNLGWYYWETLU-ZHXLSBKVSA-N
MW339.95 g/mol
LogP5.28
Rot. Bonds10

About (2S,4S)-2-methyl-4-[(4-octylphenyl)methoxy]pyrrolidine;hydrochloride

(2S,4S)-2-methyl-4-[(4-octylphenyl)methoxy]pyrrolidine;hydrochloride (PubChem CID 72704521) has the molecular formula C20H34ClNO and a molecular weight of 339.95 g/mol. Its IUPAC name is (2S,4S)-2-methyl-4-[(4-octylphenyl)methoxy]pyrrolidine;hydrochloride.

Molecular Properties

Compound Name(2S,4S)-2-methyl-4-[(4-octylphenyl)methoxy]pyrrolidine;hydrochloride
PubChem CID72704521
Molecular FormulaC20H34ClNO
Molecular Weight339.95 g/mol
Exact Mass339.23
IUPAC Name(2S,4S)-2-methyl-4-[(4-octylphenyl)methoxy]pyrrolidine;hydrochloride
SMILESCCCCCCCCc1ccc(CO[C@@H]2CN[C@@H](C)C2)cc1.Cl
InChIInChI=1S/C20H33NO.ClH/c1-3-4-5-6-7-8-9-18-10-12-19(13-11-18)16-22-20-14-17(2)21-15-20;/h10-13,17,20-21H,3-9,14-16H2,1-2H3;1H/t17-,20-;/m0./s1
InChIKeyWEYNLGWYYWETLU-ZHXLSBKVSA-N
XLogP5.28
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.95
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-methyl-4-[(4-octylphenyl)methoxy]pyrrolidine;hydrochloride?
The IUPAC name of (2S,4S)-2-methyl-4-[(4-octylphenyl)methoxy]pyrrolidine;hydrochloride (CID 72704521) is (2S,4S)-2-methyl-4-[(4-octylphenyl)methoxy]pyrrolidine;hydrochloride.
What is the SMILES notation for (2S,4S)-2-methyl-4-[(4-octylphenyl)methoxy]pyrrolidine;hydrochloride?
The canonical SMILES for (2S,4S)-2-methyl-4-[(4-octylphenyl)methoxy]pyrrolidine;hydrochloride is CCCCCCCCc1ccc(CO[C@@H]2CN[C@@H](C)C2)cc1.Cl.
What is the InChIKey of (2S,4S)-2-methyl-4-[(4-octylphenyl)methoxy]pyrrolidine;hydrochloride?
The InChIKey is WEYNLGWYYWETLU-ZHXLSBKVSA-N. The full InChI is InChI=1S/C20H33NO.ClH/c1-3-4-5-6-7-8-9-18-10-12-19(13-11-18)16-22-20-14-17(2)21-15-20;/h10-13,17,20-21H,3-9,14-16H2,1-2H3;1H/t17-,20-;/m0./s1.
What are the key properties of (2S,4S)-2-methyl-4-[(4-octylphenyl)methoxy]pyrrolidine;hydrochloride?
(2S,4S)-2-methyl-4-[(4-octylphenyl)methoxy]pyrrolidine;hydrochloride has a molecular weight of 339.95 g/mol, XLogP of 5.28, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-methyl-4-[(4-octylphenyl)methoxy]pyrrolidine;hydrochloride is sourced from PubChem (CID 72704521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).