4-methyl-2-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]phenol

C16H24N2O — CID 82980205

IUPAC4-methyl-2-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]phenol
SMILESCc1ccc(O)c(CN2CCC(N3CCCC3)C2)c1
InChIInChI=1S/C16H24N2O/c1-13-4-5-16(19)14(10-13)11-17-9-6-15(12-17)18-7-2-3-8-18/h4-5,10,15,19H,2-3,6-9,11-12H2,1H3
InChIKeyXEKIGIOASHTNML-UHFFFAOYSA-N
MW260.38 g/mol
LogP2.37
Rot. Bonds3

About 4-methyl-2-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]phenol

4-methyl-2-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]phenol (PubChem CID 82980205) has the molecular formula C16H24N2O and a molecular weight of 260.38 g/mol. Its IUPAC name is 4-methyl-2-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]phenol.

Molecular Properties

Compound Name4-methyl-2-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]phenol
PubChem CID82980205
Molecular FormulaC16H24N2O
Molecular Weight260.38 g/mol
Exact Mass260.19
IUPAC Name4-methyl-2-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]phenol
SMILESCc1ccc(O)c(CN2CCC(N3CCCC3)C2)c1
InChIInChI=1S/C16H24N2O/c1-13-4-5-16(19)14(10-13)11-17-9-6-15(12-17)18-7-2-3-8-18/h4-5,10,15,19H,2-3,6-9,11-12H2,1H3
InChIKeyXEKIGIOASHTNML-UHFFFAOYSA-N
XLogP2.37
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 52.37
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

2-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-4-methylphenol
CID 82979879
2-[(3-aminopiperidin-1-yl)methyl]-4-methylphenol
CID 63325178
2-bromo-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]phenol
CID 82980206
2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)phenol
CID 82980243
1-[1-[(2,4-dimethylphenyl)methyl]pyrrolidin-3-yl]piperazine
CID 120968440
N-(2-aminoethyl)-1-[(2-hydroxy-5-methylphenyl)methyl]piperidine-3-carboxamide
CID 63325355
2,4-dichloro-3-[(3-piperidin-1-ylpyrrolidin-1-yl)methyl]phenol
CID 74239756
2,4-dichloro-6-[(3-piperidin-1-ylpyrrolidin-1-yl)methyl]phenol
CID 82961970
1-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]naphthalen-2-ol
CID 136522765
2-[(4-methylphenyl)methyl]-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
CID 79926733
2-[[(3R)-3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-4-methylphenol
CID 95129075
6-methyl-2-[[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methyl]-1H-quinolin-4-one
CID 97137726

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]phenol?
The IUPAC name of 4-methyl-2-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]phenol (CID 82980205) is 4-methyl-2-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]phenol.
What is the SMILES notation for 4-methyl-2-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]phenol?
The canonical SMILES for 4-methyl-2-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]phenol is Cc1ccc(O)c(CN2CCC(N3CCCC3)C2)c1.
What is the InChIKey of 4-methyl-2-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]phenol?
The InChIKey is XEKIGIOASHTNML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O/c1-13-4-5-16(19)14(10-13)11-17-9-6-15(12-17)18-7-2-3-8-18/h4-5,10,15,19H,2-3,6-9,11-12H2,1H3.
What are the key properties of 4-methyl-2-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]phenol?
4-methyl-2-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]phenol has a molecular weight of 260.38 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]phenol is sourced from PubChem (CID 82980205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).