4-[(1-benzylpyrrolidin-3-yl)methyl]benzene-1,3-diol

C18H21NO2 — CID 123562448

IUPAC4-[(1-benzylpyrrolidin-3-yl)methyl]benzene-1,3-diol
SMILESOc1ccc(CC2CCN(Cc3ccccc3)C2)c(O)c1
InChIInChI=1S/C18H21NO2/c20-17-7-6-16(18(21)11-17)10-15-8-9-19(13-15)12-14-4-2-1-3-5-14/h1-7,11,15,20-21H,8-10,12-13H2
InChIKeySKYZFQIIWVNNBZ-UHFFFAOYSA-N
MW283.37 g/mol
LogP3.16
Rot. Bonds4

About 4-[(1-benzylpyrrolidin-3-yl)methyl]benzene-1,3-diol

4-[(1-benzylpyrrolidin-3-yl)methyl]benzene-1,3-diol (PubChem CID 123562448) has the molecular formula C18H21NO2 and a molecular weight of 283.37 g/mol. Its IUPAC name is 4-[(1-benzylpyrrolidin-3-yl)methyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[(1-benzylpyrrolidin-3-yl)methyl]benzene-1,3-diol
PubChem CID123562448
Molecular FormulaC18H21NO2
Molecular Weight283.37 g/mol
Exact Mass283.16
IUPAC Name4-[(1-benzylpyrrolidin-3-yl)methyl]benzene-1,3-diol
SMILESOc1ccc(CC2CCN(Cc3ccccc3)C2)c(O)c1
InChIInChI=1S/C18H21NO2/c20-17-7-6-16(18(21)11-17)10-15-8-9-19(13-15)12-14-4-2-1-3-5-14/h1-7,11,15,20-21H,8-10,12-13H2
InChIKeySKYZFQIIWVNNBZ-UHFFFAOYSA-N
XLogP3.16
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[1-(2-hydroxyethyl)pyrrolidin-3-yl]methyl]benzene-1,3-diol
CID 123856726
1-benzyl-3-[(2-fluorophenyl)methyl]pyrrolidine
CID 10614560
4-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]benzene-1,3-diol
CID 62069266
4-[[(1-benzylpiperidin-4-yl)amino]methyl]benzene-1,3-diol
CID 83453608
4-[(3-aminopyrrolidin-1-yl)methyl]benzene-1,3-diol
CID 62069032
(1-benzylpyrrolidin-3-yl)methanol;hydrochloride
CID 75485238
(3R)-1-benzyl-3-(bromomethyl)pyrrolidine
CID 96555493
1-benzyl-3-ethylpyrrolidine
CID 12648208
3-[[3-(2-chloroethyl)pyrrolidin-1-yl]methyl]phenol
CID 114800587
3-[(3-ethylpyrrolidin-1-yl)methyl]phenol
CID 115883991
3-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]phenol
CID 62069269
1-benzyl-4-[(2-fluorophenyl)methyl]piperidine;hydrochloride
CID 71321687

Frequently Asked Questions

What is the IUPAC name of 4-[(1-benzylpyrrolidin-3-yl)methyl]benzene-1,3-diol?
The IUPAC name of 4-[(1-benzylpyrrolidin-3-yl)methyl]benzene-1,3-diol (CID 123562448) is 4-[(1-benzylpyrrolidin-3-yl)methyl]benzene-1,3-diol.
What is the SMILES notation for 4-[(1-benzylpyrrolidin-3-yl)methyl]benzene-1,3-diol?
The canonical SMILES for 4-[(1-benzylpyrrolidin-3-yl)methyl]benzene-1,3-diol is Oc1ccc(CC2CCN(Cc3ccccc3)C2)c(O)c1.
What is the InChIKey of 4-[(1-benzylpyrrolidin-3-yl)methyl]benzene-1,3-diol?
The InChIKey is SKYZFQIIWVNNBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2/c20-17-7-6-16(18(21)11-17)10-15-8-9-19(13-15)12-14-4-2-1-3-5-14/h1-7,11,15,20-21H,8-10,12-13H2.
What are the key properties of 4-[(1-benzylpyrrolidin-3-yl)methyl]benzene-1,3-diol?
4-[(1-benzylpyrrolidin-3-yl)methyl]benzene-1,3-diol has a molecular weight of 283.37 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-benzylpyrrolidin-3-yl)methyl]benzene-1,3-diol is sourced from PubChem (CID 123562448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).