1-[4-(hydroxymethyl)-2-methylphenyl]pyrrolidin-3-ol

C12H17NO2 — CID 62941166

IUPAC1-[4-(hydroxymethyl)-2-methylphenyl]pyrrolidin-3-ol
SMILESCc1cc(CO)ccc1N1CCC(O)C1
InChIInChI=1S/C12H17NO2/c1-9-6-10(8-14)2-3-12(9)13-5-4-11(15)7-13/h2-3,6,11,14-15H,4-5,7-8H2,1H3
InChIKeyQLBIKTWAIFKCKC-UHFFFAOYSA-N
MW207.27 g/mol
LogP1.06
Rot. Bonds2

About 1-[4-(hydroxymethyl)-2-methylphenyl]pyrrolidin-3-ol

1-[4-(hydroxymethyl)-2-methylphenyl]pyrrolidin-3-ol (PubChem CID 62941166) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is 1-[4-(hydroxymethyl)-2-methylphenyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name1-[4-(hydroxymethyl)-2-methylphenyl]pyrrolidin-3-ol
PubChem CID62941166
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name1-[4-(hydroxymethyl)-2-methylphenyl]pyrrolidin-3-ol
SMILESCc1cc(CO)ccc1N1CCC(O)C1
InChIInChI=1S/C12H17NO2/c1-9-6-10(8-14)2-3-12(9)13-5-4-11(15)7-13/h2-3,6,11,14-15H,4-5,7-8H2,1H3
InChIKeyQLBIKTWAIFKCKC-UHFFFAOYSA-N
XLogP1.06
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(hydroxymethyl)-2-methylphenyl]pyrrolidin-3-ol?
The IUPAC name of 1-[4-(hydroxymethyl)-2-methylphenyl]pyrrolidin-3-ol (CID 62941166) is 1-[4-(hydroxymethyl)-2-methylphenyl]pyrrolidin-3-ol.
What is the SMILES notation for 1-[4-(hydroxymethyl)-2-methylphenyl]pyrrolidin-3-ol?
The canonical SMILES for 1-[4-(hydroxymethyl)-2-methylphenyl]pyrrolidin-3-ol is Cc1cc(CO)ccc1N1CCC(O)C1.
What is the InChIKey of 1-[4-(hydroxymethyl)-2-methylphenyl]pyrrolidin-3-ol?
The InChIKey is QLBIKTWAIFKCKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-9-6-10(8-14)2-3-12(9)13-5-4-11(15)7-13/h2-3,6,11,14-15H,4-5,7-8H2,1H3.
What are the key properties of 1-[4-(hydroxymethyl)-2-methylphenyl]pyrrolidin-3-ol?
1-[4-(hydroxymethyl)-2-methylphenyl]pyrrolidin-3-ol has a molecular weight of 207.27 g/mol, XLogP of 1.06, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(hydroxymethyl)-2-methylphenyl]pyrrolidin-3-ol is sourced from PubChem (CID 62941166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).