[(2S)-1-[2-(4-dodecylphenyl)ethyl]pyrrolidin-2-yl]methanol

C25H43NO — CID 72735622

IUPAC[(2S)-1-[2-(4-dodecylphenyl)ethyl]pyrrolidin-2-yl]methanol
SMILESCCCCCCCCCCCCc1ccc(CCN2CCC[C@H]2CO)cc1
InChIInChI=1S/C25H43NO/c1-2-3-4-5-6-7-8-9-10-11-13-23-15-17-24(18-16-23)19-21-26-20-12-14-25(26)22-27/h15-18,25,27H,2-14,19-22H2,1H3/t25-/m0/s1
InChIKeyPNEOFQRNMJSTMT-VWLOTQADSA-N
MW373.63 g/mol
LogP6.15
Rot. Bonds15

About [(2S)-1-[2-(4-dodecylphenyl)ethyl]pyrrolidin-2-yl]methanol

[(2S)-1-[2-(4-dodecylphenyl)ethyl]pyrrolidin-2-yl]methanol (PubChem CID 72735622) has the molecular formula C25H43NO and a molecular weight of 373.63 g/mol. Its IUPAC name is [(2S)-1-[2-(4-dodecylphenyl)ethyl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-1-[2-(4-dodecylphenyl)ethyl]pyrrolidin-2-yl]methanol
PubChem CID72735622
Molecular FormulaC25H43NO
Molecular Weight373.63 g/mol
Exact Mass373.33
IUPAC Name[(2S)-1-[2-(4-dodecylphenyl)ethyl]pyrrolidin-2-yl]methanol
SMILESCCCCCCCCCCCCc1ccc(CCN2CCC[C@H]2CO)cc1
InChIInChI=1S/C25H43NO/c1-2-3-4-5-6-7-8-9-10-11-13-23-15-17-24(18-16-23)19-21-26-20-12-14-25(26)22-27/h15-18,25,27H,2-14,19-22H2,1H3/t25-/m0/s1
InChIKeyPNEOFQRNMJSTMT-VWLOTQADSA-N
XLogP6.15
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.63
LogP ≤ 56.15
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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Related Compounds

(1-dodecylpyrrolidin-2-yl)methanol
CID 63468146
[(2R)-1-heptylpyrrolidin-2-yl]methanol
CID 64982587
[(2S)-1-decylpyrrolidin-2-yl]methanol
CID 79003239
[1-(2-phenylethyl)pyrrolidin-2-yl]methanol
CID 13404761
[(2R)-1-(2-phenylethyl)piperidin-2-yl]methanol
CID 26457952
[1-[2-(4-aminophenyl)ethyl]azepan-2-yl]methanol
CID 116634212
[(2R)-1-[(4-decoxyphenyl)methyl]pyrrolidin-2-yl]methanol
CID 162650307
[1-(2-pyridin-4-ylethyl)piperidin-2-yl]methanol
CID 60649309
[1-(2-pyridin-4-ylethyl)azepan-2-yl]methanol
CID 116637315
[1-[5-[2-(hydroxymethyl)pyrrolidin-1-yl]pentyl]pyrrolidin-2-yl]methanol
CID 111448331
4-[2-(2-ethylpyrrolidin-1-yl)ethyl]aniline
CID 60974787
[(2R)-1-(2-butoxyethyl)pyrrolidin-2-yl]methanol
CID 62735847

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2-(4-dodecylphenyl)ethyl]pyrrolidin-2-yl]methanol?
The IUPAC name of [(2S)-1-[2-(4-dodecylphenyl)ethyl]pyrrolidin-2-yl]methanol (CID 72735622) is [(2S)-1-[2-(4-dodecylphenyl)ethyl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S)-1-[2-(4-dodecylphenyl)ethyl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S)-1-[2-(4-dodecylphenyl)ethyl]pyrrolidin-2-yl]methanol is CCCCCCCCCCCCc1ccc(CCN2CCC[C@H]2CO)cc1.
What is the InChIKey of [(2S)-1-[2-(4-dodecylphenyl)ethyl]pyrrolidin-2-yl]methanol?
The InChIKey is PNEOFQRNMJSTMT-VWLOTQADSA-N. The full InChI is InChI=1S/C25H43NO/c1-2-3-4-5-6-7-8-9-10-11-13-23-15-17-24(18-16-23)19-21-26-20-12-14-25(26)22-27/h15-18,25,27H,2-14,19-22H2,1H3/t25-/m0/s1.
What are the key properties of [(2S)-1-[2-(4-dodecylphenyl)ethyl]pyrrolidin-2-yl]methanol?
[(2S)-1-[2-(4-dodecylphenyl)ethyl]pyrrolidin-2-yl]methanol has a molecular weight of 373.63 g/mol, XLogP of 6.15, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[2-(4-dodecylphenyl)ethyl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 72735622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).