[1-[4-(hydroxymethyl)-3-methylphenyl]-3-methylpyrrolidin-2-yl]methanol

C14H21NO2 — CID 102782359

IUPAC[1-[4-(hydroxymethyl)-3-methylphenyl]-3-methylpyrrolidin-2-yl]methanol
SMILESCc1cc(N2CCC(C)C2CO)ccc1CO
InChIInChI=1S/C14H21NO2/c1-10-5-6-15(14(10)9-17)13-4-3-12(8-16)11(2)7-13/h3-4,7,10,14,16-17H,5-6,8-9H2,1-2H3
InChIKeyAXARMHMQPLNVIV-UHFFFAOYSA-N
MW235.33 g/mol
LogP1.69
Rot. Bonds3

About [1-[4-(hydroxymethyl)-3-methylphenyl]-3-methylpyrrolidin-2-yl]methanol

[1-[4-(hydroxymethyl)-3-methylphenyl]-3-methylpyrrolidin-2-yl]methanol (PubChem CID 102782359) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is [1-[4-(hydroxymethyl)-3-methylphenyl]-3-methylpyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[1-[4-(hydroxymethyl)-3-methylphenyl]-3-methylpyrrolidin-2-yl]methanol
PubChem CID102782359
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name[1-[4-(hydroxymethyl)-3-methylphenyl]-3-methylpyrrolidin-2-yl]methanol
SMILESCc1cc(N2CCC(C)C2CO)ccc1CO
InChIInChI=1S/C14H21NO2/c1-10-5-6-15(14(10)9-17)13-4-3-12(8-16)11(2)7-13/h3-4,7,10,14,16-17H,5-6,8-9H2,1-2H3
InChIKeyAXARMHMQPLNVIV-UHFFFAOYSA-N
XLogP1.69
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

[1-(4-amino-3-methylphenyl)-3-methylpyrrolidin-2-yl]methanol
CID 102777435
[1-[2-(hydroxymethyl)-4-methylphenyl]-3-methylpyrrolidin-2-yl]methanol
CID 114054518
[1-(4-aminophenyl)-3-methylpyrrolidin-2-yl]methanol
CID 102777231
1-[4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]phenyl]ethanone
CID 102781685
[3-methyl-1-[4-(methylaminomethyl)-3-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methanol
CID 102782774
[4-(2-ethylpyrrolidin-1-yl)-2-methylphenyl]methanol
CID 62134365
2-[2-amino-5-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]phenyl]acetonitrile
CID 102777273
(1R)-1-[4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]phenyl]ethanol
CID 102782294
1-[2-chloro-4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]phenyl]ethanol
CID 102782260
[1-(4,6-dimethylpyrimidin-2-yl)-3-methylpyrrolidin-2-yl]methanol
CID 102787035
[1-(4-amino-2-methylphenyl)-3-methylpyrrolidin-2-yl]methanol
CID 102777305
3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]benzonitrile
CID 102817599

Frequently Asked Questions

What is the IUPAC name of [1-[4-(hydroxymethyl)-3-methylphenyl]-3-methylpyrrolidin-2-yl]methanol?
The IUPAC name of [1-[4-(hydroxymethyl)-3-methylphenyl]-3-methylpyrrolidin-2-yl]methanol (CID 102782359) is [1-[4-(hydroxymethyl)-3-methylphenyl]-3-methylpyrrolidin-2-yl]methanol.
What is the SMILES notation for [1-[4-(hydroxymethyl)-3-methylphenyl]-3-methylpyrrolidin-2-yl]methanol?
The canonical SMILES for [1-[4-(hydroxymethyl)-3-methylphenyl]-3-methylpyrrolidin-2-yl]methanol is Cc1cc(N2CCC(C)C2CO)ccc1CO.
What is the InChIKey of [1-[4-(hydroxymethyl)-3-methylphenyl]-3-methylpyrrolidin-2-yl]methanol?
The InChIKey is AXARMHMQPLNVIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-10-5-6-15(14(10)9-17)13-4-3-12(8-16)11(2)7-13/h3-4,7,10,14,16-17H,5-6,8-9H2,1-2H3.
What are the key properties of [1-[4-(hydroxymethyl)-3-methylphenyl]-3-methylpyrrolidin-2-yl]methanol?
[1-[4-(hydroxymethyl)-3-methylphenyl]-3-methylpyrrolidin-2-yl]methanol has a molecular weight of 235.33 g/mol, XLogP of 1.69, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(hydroxymethyl)-3-methylphenyl]-3-methylpyrrolidin-2-yl]methanol is sourced from PubChem (CID 102782359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).