[(2R)-1-[[4-[(E)-2-(4-tert-butylphenyl)ethenyl]-2-methylphenyl]methyl]pyrrolidin-2-yl]methanol;hydrochloride

C25H34ClNO — CID 162663604

IUPAC[(2R)-1-[[4-[(E)-2-(4-tert-butylphenyl)ethenyl]-2-methylphenyl]methyl]pyrrolidin-2-yl]methanol;hydrochloride
SMILESCc1cc(/C=C/c2ccc(C(C)(C)C)cc2)ccc1CN1CCC[C@@H]1CO.Cl
InChIInChI=1S/C25H33NO.ClH/c1-19-16-21(8-7-20-10-13-23(14-11-20)25(2,3)4)9-12-22(19)17-26-15-5-6-24(26)18-27;/h7-14,16,24,27H,5-6,15,17-18H2,1-4H3;1H/b8-7+;/t24-;/m1./s1
InChIKeyHWHCGJWCMHBJHD-LOGXMTEJSA-N
MW400.01 g/mol
LogP5.84
Rot. Bonds5

About [(2R)-1-[[4-[(E)-2-(4-tert-butylphenyl)ethenyl]-2-methylphenyl]methyl]pyrrolidin-2-yl]methanol;hydrochloride

[(2R)-1-[[4-[(E)-2-(4-tert-butylphenyl)ethenyl]-2-methylphenyl]methyl]pyrrolidin-2-yl]methanol;hydrochloride (PubChem CID 162663604) has the molecular formula C25H34ClNO and a molecular weight of 400.01 g/mol. Its IUPAC name is [(2R)-1-[[4-[(E)-2-(4-tert-butylphenyl)ethenyl]-2-methylphenyl]methyl]pyrrolidin-2-yl]methanol;hydrochloride.

Molecular Properties

Compound Name[(2R)-1-[[4-[(E)-2-(4-tert-butylphenyl)ethenyl]-2-methylphenyl]methyl]pyrrolidin-2-yl]methanol;hydrochloride
PubChem CID162663604
Molecular FormulaC25H34ClNO
Molecular Weight400.01 g/mol
Exact Mass399.23
IUPAC Name[(2R)-1-[[4-[(E)-2-(4-tert-butylphenyl)ethenyl]-2-methylphenyl]methyl]pyrrolidin-2-yl]methanol;hydrochloride
SMILESCc1cc(/C=C/c2ccc(C(C)(C)C)cc2)ccc1CN1CCC[C@@H]1CO.Cl
InChIInChI=1S/C25H33NO.ClH/c1-19-16-21(8-7-20-10-13-23(14-11-20)25(2,3)4)9-12-22(19)17-26-15-5-6-24(26)18-27;/h7-14,16,24,27H,5-6,15,17-18H2,1-4H3;1H/b8-7+;/t24-;/m1./s1
InChIKeyHWHCGJWCMHBJHD-LOGXMTEJSA-N
XLogP5.84
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.01
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[4-[(E)-2-(4-tert-butylphenyl)ethenyl]-2-methylphenyl]methyl]pyrrolidin-2-yl]methanol;hydrochloride?
The IUPAC name of [(2R)-1-[[4-[(E)-2-(4-tert-butylphenyl)ethenyl]-2-methylphenyl]methyl]pyrrolidin-2-yl]methanol;hydrochloride (CID 162663604) is [(2R)-1-[[4-[(E)-2-(4-tert-butylphenyl)ethenyl]-2-methylphenyl]methyl]pyrrolidin-2-yl]methanol;hydrochloride.
What is the SMILES notation for [(2R)-1-[[4-[(E)-2-(4-tert-butylphenyl)ethenyl]-2-methylphenyl]methyl]pyrrolidin-2-yl]methanol;hydrochloride?
The canonical SMILES for [(2R)-1-[[4-[(E)-2-(4-tert-butylphenyl)ethenyl]-2-methylphenyl]methyl]pyrrolidin-2-yl]methanol;hydrochloride is Cc1cc(/C=C/c2ccc(C(C)(C)C)cc2)ccc1CN1CCC[C@@H]1CO.Cl.
What is the InChIKey of [(2R)-1-[[4-[(E)-2-(4-tert-butylphenyl)ethenyl]-2-methylphenyl]methyl]pyrrolidin-2-yl]methanol;hydrochloride?
The InChIKey is HWHCGJWCMHBJHD-LOGXMTEJSA-N. The full InChI is InChI=1S/C25H33NO.ClH/c1-19-16-21(8-7-20-10-13-23(14-11-20)25(2,3)4)9-12-22(19)17-26-15-5-6-24(26)18-27;/h7-14,16,24,27H,5-6,15,17-18H2,1-4H3;1H/b8-7+;/t24-;/m1./s1.
What are the key properties of [(2R)-1-[[4-[(E)-2-(4-tert-butylphenyl)ethenyl]-2-methylphenyl]methyl]pyrrolidin-2-yl]methanol;hydrochloride?
[(2R)-1-[[4-[(E)-2-(4-tert-butylphenyl)ethenyl]-2-methylphenyl]methyl]pyrrolidin-2-yl]methanol;hydrochloride has a molecular weight of 400.01 g/mol, XLogP of 5.84, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[[4-[(E)-2-(4-tert-butylphenyl)ethenyl]-2-methylphenyl]methyl]pyrrolidin-2-yl]methanol;hydrochloride is sourced from PubChem (CID 162663604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).