2-[[(3R)-1-benzylpyrrolidin-3-yl]iminomethyl]-4-chlorophenol

C18H19ClN2O — CID 135598272

IUPAC2-[[(3R)-1-benzylpyrrolidin-3-yl]iminomethyl]-4-chlorophenol
SMILESOc1ccc(Cl)cc1/C=N/[C@@H]1CCN(Cc2ccccc2)C1
InChIInChI=1S/C18H19ClN2O/c19-16-6-7-18(22)15(10-16)11-20-17-8-9-21(13-17)12-14-4-2-1-3-5-14/h1-7,10-11,17,22H,8-9,12-13H2/b20-11+/t17-/m1/s1
InChIKeyJFDLHBPMVJFJQM-MLHZQLSASA-N
MW314.82 g/mol
LogP3.74
Rot. Bonds4

About 2-[[(3R)-1-benzylpyrrolidin-3-yl]iminomethyl]-4-chlorophenol

2-[[(3R)-1-benzylpyrrolidin-3-yl]iminomethyl]-4-chlorophenol (PubChem CID 135598272) has the molecular formula C18H19ClN2O and a molecular weight of 314.82 g/mol. Its IUPAC name is 2-[[(3R)-1-benzylpyrrolidin-3-yl]iminomethyl]-4-chlorophenol.

Molecular Properties

Compound Name2-[[(3R)-1-benzylpyrrolidin-3-yl]iminomethyl]-4-chlorophenol
PubChem CID135598272
Molecular FormulaC18H19ClN2O
Molecular Weight314.82 g/mol
Exact Mass314.12
IUPAC Name2-[[(3R)-1-benzylpyrrolidin-3-yl]iminomethyl]-4-chlorophenol
SMILESOc1ccc(Cl)cc1/C=N/[C@@H]1CCN(Cc2ccccc2)C1
InChIInChI=1S/C18H19ClN2O/c19-16-6-7-18(22)15(10-16)11-20-17-8-9-21(13-17)12-14-4-2-1-3-5-14/h1-7,10-11,17,22H,8-9,12-13H2/b20-11+/t17-/m1/s1
InChIKeyJFDLHBPMVJFJQM-MLHZQLSASA-N
XLogP3.74
TPSA35.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.82
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[(1-benzylpiperidin-4-yl)iminomethyl]-4-chlorophenol
CID 135595403
2-[(1-benzylpiperidin-4-yl)iminomethyl]-4-nitrophenol
CID 135595401
4-chloro-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyliminomethyl]phenol
CID 135829042
2-[(1-benzylpiperidin-4-yl)iminomethyl]-4-methyl-6-triphenylsilylphenol
CID 136711915
N-[(3S)-1-benzylpyrrolidin-3-yl]-4-chloro-1-hydroxy-6-methylpyridin-2-imine
CID 67442792
1-benzyl-3-(2,4-dichlorophenyl)pyrrolidine
CID 173052074
4-chloro-2-[(3-phenylpyrrolidin-1-yl)methyl]phenol
CID 82985685
1-[(3-chlorophenyl)methyl]pyrrolidine-3-carboxylic acid
CID 51063843
(3S)-1-[(3-chlorophenyl)methyl]pyrrolidine-3-carboxylic acid
CID 28875744
2-[(Z)-(4-benzylpiperazin-1-yl)iminomethyl]-4-bromophenol
CID 135936131
2-chloro-4-[(3-phenylpyrrolidin-1-yl)methyl]phenol
CID 82986596
4-chloro-2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]iminomethyl]phenol
CID 145079806

Frequently Asked Questions

What is the IUPAC name of 2-[[(3R)-1-benzylpyrrolidin-3-yl]iminomethyl]-4-chlorophenol?
The IUPAC name of 2-[[(3R)-1-benzylpyrrolidin-3-yl]iminomethyl]-4-chlorophenol (CID 135598272) is 2-[[(3R)-1-benzylpyrrolidin-3-yl]iminomethyl]-4-chlorophenol.
What is the SMILES notation for 2-[[(3R)-1-benzylpyrrolidin-3-yl]iminomethyl]-4-chlorophenol?
The canonical SMILES for 2-[[(3R)-1-benzylpyrrolidin-3-yl]iminomethyl]-4-chlorophenol is Oc1ccc(Cl)cc1/C=N/[C@@H]1CCN(Cc2ccccc2)C1.
What is the InChIKey of 2-[[(3R)-1-benzylpyrrolidin-3-yl]iminomethyl]-4-chlorophenol?
The InChIKey is JFDLHBPMVJFJQM-MLHZQLSASA-N. The full InChI is InChI=1S/C18H19ClN2O/c19-16-6-7-18(22)15(10-16)11-20-17-8-9-21(13-17)12-14-4-2-1-3-5-14/h1-7,10-11,17,22H,8-9,12-13H2/b20-11+/t17-/m1/s1.
What are the key properties of 2-[[(3R)-1-benzylpyrrolidin-3-yl]iminomethyl]-4-chlorophenol?
2-[[(3R)-1-benzylpyrrolidin-3-yl]iminomethyl]-4-chlorophenol has a molecular weight of 314.82 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R)-1-benzylpyrrolidin-3-yl]iminomethyl]-4-chlorophenol is sourced from PubChem (CID 135598272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).