2-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-4-methylphenol

C14H22N2O — CID 82979879

IUPAC2-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-4-methylphenol
SMILESCc1ccc(O)c(CN2CCC(N(C)C)C2)c1
InChIInChI=1S/C14H22N2O/c1-11-4-5-14(17)12(8-11)9-16-7-6-13(10-16)15(2)3/h4-5,8,13,17H,6-7,9-10H2,1-3H3
InChIKeyXIRBOCTXSSEDML-UHFFFAOYSA-N
MW234.34 g/mol
LogP1.84
Rot. Bonds3

About 2-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-4-methylphenol

2-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-4-methylphenol (PubChem CID 82979879) has the molecular formula C14H22N2O and a molecular weight of 234.34 g/mol. Its IUPAC name is 2-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-4-methylphenol.

Molecular Properties

Compound Name2-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-4-methylphenol
PubChem CID82979879
Molecular FormulaC14H22N2O
Molecular Weight234.34 g/mol
Exact Mass234.17
IUPAC Name2-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-4-methylphenol
SMILESCc1ccc(O)c(CN2CCC(N(C)C)C2)c1
InChIInChI=1S/C14H22N2O/c1-11-4-5-14(17)12(8-11)9-16-7-6-13(10-16)15(2)3/h4-5,8,13,17H,6-7,9-10H2,1-3H3
InChIKeyXIRBOCTXSSEDML-UHFFFAOYSA-N
XLogP1.84
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

4-methyl-2-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]phenol
CID 82980205
2-[[3-(dimethylamino)piperidin-1-yl]methyl]-4-methoxyphenol
CID 82983035
2-[(3-aminopiperidin-1-yl)methyl]-4-methylphenol
CID 63325178
2-[[(3R)-3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-4-methylphenol
CID 95129075
2-[1-[3-(dimethylamino)pyrrolidin-1-yl]ethyl]-4-methylphenol
CID 82979180
4-methyl-2-(1,4,7-trioxa-10-azacyclododec-10-ylmethyl)phenol
CID 11779275
ethane;1-[(2-fluoro-4-methylphenyl)methyl]-N,N-dimethylpiperidin-4-amine
CID 166121018
3-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]phenol
CID 82980094
2-[3-(dimethylamino)pyrrolidin-1-yl]-1-(2,4-dimethylphenyl)ethanol
CID 63165368
1-[(2,5-dimethylphenyl)methyl]pyrrolidin-3-ol
CID 24904964
1-[(2-bromo-4-fluorophenyl)methyl]-N,N-dimethylpyrrolidin-3-amine
CID 63165132
1-[(4-bromo-2-fluorophenyl)methyl]-N,N-dimethylpyrrolidin-3-amine
CID 63165088

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-4-methylphenol?
The IUPAC name of 2-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-4-methylphenol (CID 82979879) is 2-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-4-methylphenol.
What is the SMILES notation for 2-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-4-methylphenol?
The canonical SMILES for 2-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-4-methylphenol is Cc1ccc(O)c(CN2CCC(N(C)C)C2)c1.
What is the InChIKey of 2-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-4-methylphenol?
The InChIKey is XIRBOCTXSSEDML-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O/c1-11-4-5-14(17)12(8-11)9-16-7-6-13(10-16)15(2)3/h4-5,8,13,17H,6-7,9-10H2,1-3H3.
What are the key properties of 2-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-4-methylphenol?
2-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-4-methylphenol has a molecular weight of 234.34 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-4-methylphenol is sourced from PubChem (CID 82979879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).