[(2R)-1-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl]pyrrolidin-2-yl]methanol;hydrochloride

C24H30ClNO — CID 162670762

IUPAC[(2R)-1-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl]pyrrolidin-2-yl]methanol;hydrochloride
SMILESCCCCc1ccc(C#Cc2ccc(CN3CCC[C@@H]3CO)cc2)cc1.Cl
InChIInChI=1S/C24H29NO.ClH/c1-2-3-5-20-7-9-21(10-8-20)11-12-22-13-15-23(16-14-22)18-25-17-4-6-24(25)19-26;/h7-10,13-16,24,26H,2-6,17-19H2,1H3;1H/t24-;/m1./s1
InChIKeyMACOMDRYWVINFM-GJFSDDNBSA-N
MW383.96 g/mol
LogP4.81
Rot. Bonds6

About [(2R)-1-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl]pyrrolidin-2-yl]methanol;hydrochloride

[(2R)-1-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl]pyrrolidin-2-yl]methanol;hydrochloride (PubChem CID 162670762) has the molecular formula C24H30ClNO and a molecular weight of 383.96 g/mol. Its IUPAC name is [(2R)-1-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl]pyrrolidin-2-yl]methanol;hydrochloride.

Molecular Properties

Compound Name[(2R)-1-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl]pyrrolidin-2-yl]methanol;hydrochloride
PubChem CID162670762
Molecular FormulaC24H30ClNO
Molecular Weight383.96 g/mol
Exact Mass383.20
IUPAC Name[(2R)-1-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl]pyrrolidin-2-yl]methanol;hydrochloride
SMILESCCCCc1ccc(C#Cc2ccc(CN3CCC[C@@H]3CO)cc2)cc1.Cl
InChIInChI=1S/C24H29NO.ClH/c1-2-3-5-20-7-9-21(10-8-20)11-12-22-13-15-23(16-14-22)18-25-17-4-6-24(25)19-26;/h7-10,13-16,24,26H,2-6,17-19H2,1H3;1H/t24-;/m1./s1
InChIKeyMACOMDRYWVINFM-GJFSDDNBSA-N
XLogP4.81
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.96
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl]pyrrolidin-2-yl]methanol;hydrochloride?
The IUPAC name of [(2R)-1-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl]pyrrolidin-2-yl]methanol;hydrochloride (CID 162670762) is [(2R)-1-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl]pyrrolidin-2-yl]methanol;hydrochloride.
What is the SMILES notation for [(2R)-1-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl]pyrrolidin-2-yl]methanol;hydrochloride?
The canonical SMILES for [(2R)-1-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl]pyrrolidin-2-yl]methanol;hydrochloride is CCCCc1ccc(C#Cc2ccc(CN3CCC[C@@H]3CO)cc2)cc1.Cl.
What is the InChIKey of [(2R)-1-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl]pyrrolidin-2-yl]methanol;hydrochloride?
The InChIKey is MACOMDRYWVINFM-GJFSDDNBSA-N. The full InChI is InChI=1S/C24H29NO.ClH/c1-2-3-5-20-7-9-21(10-8-20)11-12-22-13-15-23(16-14-22)18-25-17-4-6-24(25)19-26;/h7-10,13-16,24,26H,2-6,17-19H2,1H3;1H/t24-;/m1./s1.
What are the key properties of [(2R)-1-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl]pyrrolidin-2-yl]methanol;hydrochloride?
[(2R)-1-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl]pyrrolidin-2-yl]methanol;hydrochloride has a molecular weight of 383.96 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl]pyrrolidin-2-yl]methanol;hydrochloride is sourced from PubChem (CID 162670762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).