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

C25H43NO — CID 90317418

IUPAC[1-[2-(4-dodecylphenyl)ethyl]pyrrolidin-2-yl]methanol
SMILESCCCCCCCCCCCCc1ccc(CCN2CCCC2CO)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
InChIKeyPNEOFQRNMJSTMT-UHFFFAOYSA-N
MW373.63 g/mol
LogP6.15
Rot. Bonds15

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

[1-[2-(4-dodecylphenyl)ethyl]pyrrolidin-2-yl]methanol (PubChem CID 90317418) has the molecular formula C25H43NO and a molecular weight of 373.63 g/mol. Its IUPAC name is [1-[2-(4-dodecylphenyl)ethyl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[1-[2-(4-dodecylphenyl)ethyl]pyrrolidin-2-yl]methanol
PubChem CID90317418
Molecular FormulaC25H43NO
Molecular Weight373.63 g/mol
Exact Mass373.33
IUPAC Name[1-[2-(4-dodecylphenyl)ethyl]pyrrolidin-2-yl]methanol
SMILESCCCCCCCCCCCCc1ccc(CCN2CCCC2CO)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
InChIKeyPNEOFQRNMJSTMT-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of [1-[2-(4-dodecylphenyl)ethyl]pyrrolidin-2-yl]methanol?
The IUPAC name of [1-[2-(4-dodecylphenyl)ethyl]pyrrolidin-2-yl]methanol (CID 90317418) is [1-[2-(4-dodecylphenyl)ethyl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [1-[2-(4-dodecylphenyl)ethyl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [1-[2-(4-dodecylphenyl)ethyl]pyrrolidin-2-yl]methanol is CCCCCCCCCCCCc1ccc(CCN2CCCC2CO)cc1.
What is the InChIKey of [1-[2-(4-dodecylphenyl)ethyl]pyrrolidin-2-yl]methanol?
The InChIKey is PNEOFQRNMJSTMT-UHFFFAOYSA-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.
What are the key properties of [1-[2-(4-dodecylphenyl)ethyl]pyrrolidin-2-yl]methanol?
[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 [1-[2-(4-dodecylphenyl)ethyl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 90317418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).