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

C24H42ClNO — CID 162661440

IUPAC[(2R)-1-[(4-dodecylphenyl)methyl]pyrrolidin-2-yl]methanol;hydrochloride
SMILESCCCCCCCCCCCCc1ccc(CN2CCC[C@@H]2CO)cc1.Cl
InChIInChI=1S/C24H41NO.ClH/c1-2-3-4-5-6-7-8-9-10-11-13-22-15-17-23(18-16-22)20-25-19-12-14-24(25)21-26;/h15-18,24,26H,2-14,19-21H2,1H3;1H/t24-;/m1./s1
InChIKeyCMBJZXOSIPCMEZ-GJFSDDNBSA-N
MW396.06 g/mol
LogP6.53
Rot. Bonds14

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

[(2R)-1-[(4-dodecylphenyl)methyl]pyrrolidin-2-yl]methanol;hydrochloride (PubChem CID 162661440) has the molecular formula C24H42ClNO and a molecular weight of 396.06 g/mol. Its IUPAC name is [(2R)-1-[(4-dodecylphenyl)methyl]pyrrolidin-2-yl]methanol;hydrochloride.

Molecular Properties

Compound Name[(2R)-1-[(4-dodecylphenyl)methyl]pyrrolidin-2-yl]methanol;hydrochloride
PubChem CID162661440
Molecular FormulaC24H42ClNO
Molecular Weight396.06 g/mol
Exact Mass395.30
IUPAC Name[(2R)-1-[(4-dodecylphenyl)methyl]pyrrolidin-2-yl]methanol;hydrochloride
SMILESCCCCCCCCCCCCc1ccc(CN2CCC[C@@H]2CO)cc1.Cl
InChIInChI=1S/C24H41NO.ClH/c1-2-3-4-5-6-7-8-9-10-11-13-22-15-17-23(18-16-22)20-25-19-12-14-24(25)21-26;/h15-18,24,26H,2-14,19-21H2,1H3;1H/t24-;/m1./s1
InChIKeyCMBJZXOSIPCMEZ-GJFSDDNBSA-N
XLogP6.53
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.06
LogP ≤ 56.53
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-dodecylphenyl)methyl]pyrrolidin-2-yl]methanol;hydrochloride?
The IUPAC name of [(2R)-1-[(4-dodecylphenyl)methyl]pyrrolidin-2-yl]methanol;hydrochloride (CID 162661440) is [(2R)-1-[(4-dodecylphenyl)methyl]pyrrolidin-2-yl]methanol;hydrochloride.
What is the SMILES notation for [(2R)-1-[(4-dodecylphenyl)methyl]pyrrolidin-2-yl]methanol;hydrochloride?
The canonical SMILES for [(2R)-1-[(4-dodecylphenyl)methyl]pyrrolidin-2-yl]methanol;hydrochloride is CCCCCCCCCCCCc1ccc(CN2CCC[C@@H]2CO)cc1.Cl.
What is the InChIKey of [(2R)-1-[(4-dodecylphenyl)methyl]pyrrolidin-2-yl]methanol;hydrochloride?
The InChIKey is CMBJZXOSIPCMEZ-GJFSDDNBSA-N. The full InChI is InChI=1S/C24H41NO.ClH/c1-2-3-4-5-6-7-8-9-10-11-13-22-15-17-23(18-16-22)20-25-19-12-14-24(25)21-26;/h15-18,24,26H,2-14,19-21H2,1H3;1H/t24-;/m1./s1.
What are the key properties of [(2R)-1-[(4-dodecylphenyl)methyl]pyrrolidin-2-yl]methanol;hydrochloride?
[(2R)-1-[(4-dodecylphenyl)methyl]pyrrolidin-2-yl]methanol;hydrochloride has a molecular weight of 396.06 g/mol, XLogP of 6.53, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(4-dodecylphenyl)methyl]pyrrolidin-2-yl]methanol;hydrochloride is sourced from PubChem (CID 162661440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).