[(2R)-1-[(4-dodecyl-2-methylphenyl)methyl]pyrrolidin-2-yl]methanol;hydrochloride

C25H44ClNO — CID 162651596

IUPAC[(2R)-1-[(4-dodecyl-2-methylphenyl)methyl]pyrrolidin-2-yl]methanol;hydrochloride
SMILESCCCCCCCCCCCCc1ccc(CN2CCC[C@@H]2CO)c(C)c1.Cl
InChIInChI=1S/C25H43NO.ClH/c1-3-4-5-6-7-8-9-10-11-12-14-23-16-17-24(22(2)19-23)20-26-18-13-15-25(26)21-27;/h16-17,19,25,27H,3-15,18,20-21H2,1-2H3;1H/t25-;/m1./s1
InChIKeyWNQQKRWVQKXZCO-VQIWEWKSSA-N
MW410.09 g/mol
LogP6.84
Rot. Bonds14

About [(2R)-1-[(4-dodecyl-2-methylphenyl)methyl]pyrrolidin-2-yl]methanol;hydrochloride

[(2R)-1-[(4-dodecyl-2-methylphenyl)methyl]pyrrolidin-2-yl]methanol;hydrochloride (PubChem CID 162651596) has the molecular formula C25H44ClNO and a molecular weight of 410.09 g/mol. Its IUPAC name is [(2R)-1-[(4-dodecyl-2-methylphenyl)methyl]pyrrolidin-2-yl]methanol;hydrochloride.

Molecular Properties

Compound Name[(2R)-1-[(4-dodecyl-2-methylphenyl)methyl]pyrrolidin-2-yl]methanol;hydrochloride
PubChem CID162651596
Molecular FormulaC25H44ClNO
Molecular Weight410.09 g/mol
Exact Mass409.31
IUPAC Name[(2R)-1-[(4-dodecyl-2-methylphenyl)methyl]pyrrolidin-2-yl]methanol;hydrochloride
SMILESCCCCCCCCCCCCc1ccc(CN2CCC[C@@H]2CO)c(C)c1.Cl
InChIInChI=1S/C25H43NO.ClH/c1-3-4-5-6-7-8-9-10-11-12-14-23-16-17-24(22(2)19-23)20-26-18-13-15-25(26)21-27;/h16-17,19,25,27H,3-15,18,20-21H2,1-2H3;1H/t25-;/m1./s1
InChIKeyWNQQKRWVQKXZCO-VQIWEWKSSA-N
XLogP6.84
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.09
LogP ≤ 56.84
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 [(2R)-1-[(4-dodecyl-2-methylphenyl)methyl]pyrrolidin-2-yl]methanol;hydrochloride?
The IUPAC name of [(2R)-1-[(4-dodecyl-2-methylphenyl)methyl]pyrrolidin-2-yl]methanol;hydrochloride (CID 162651596) is [(2R)-1-[(4-dodecyl-2-methylphenyl)methyl]pyrrolidin-2-yl]methanol;hydrochloride.
What is the SMILES notation for [(2R)-1-[(4-dodecyl-2-methylphenyl)methyl]pyrrolidin-2-yl]methanol;hydrochloride?
The canonical SMILES for [(2R)-1-[(4-dodecyl-2-methylphenyl)methyl]pyrrolidin-2-yl]methanol;hydrochloride is CCCCCCCCCCCCc1ccc(CN2CCC[C@@H]2CO)c(C)c1.Cl.
What is the InChIKey of [(2R)-1-[(4-dodecyl-2-methylphenyl)methyl]pyrrolidin-2-yl]methanol;hydrochloride?
The InChIKey is WNQQKRWVQKXZCO-VQIWEWKSSA-N. The full InChI is InChI=1S/C25H43NO.ClH/c1-3-4-5-6-7-8-9-10-11-12-14-23-16-17-24(22(2)19-23)20-26-18-13-15-25(26)21-27;/h16-17,19,25,27H,3-15,18,20-21H2,1-2H3;1H/t25-;/m1./s1.
What are the key properties of [(2R)-1-[(4-dodecyl-2-methylphenyl)methyl]pyrrolidin-2-yl]methanol;hydrochloride?
[(2R)-1-[(4-dodecyl-2-methylphenyl)methyl]pyrrolidin-2-yl]methanol;hydrochloride has a molecular weight of 410.09 g/mol, XLogP of 6.84, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(4-dodecyl-2-methylphenyl)methyl]pyrrolidin-2-yl]methanol;hydrochloride is sourced from PubChem (CID 162651596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).