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

C18H20BrN2O+ — CID 135598301

IUPAC2-[[(3R)-1-benzylpyrrolidin-1-ium-3-yl]iminomethyl]-4-bromophenol
SMILESOc1ccc(Br)cc1/C=N/[C@@H]1CC[NH+](Cc2ccccc2)C1
InChIInChI=1S/C18H19BrN2O/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/p+1/b20-11+/t17-/m1/s1
InChIKeySHYXJWYNNNJLJQ-MLHZQLSASA-O
MW360.28 g/mol
LogP2.43
Rot. Bonds4

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

2-[[(3R)-1-benzylpyrrolidin-1-ium-3-yl]iminomethyl]-4-bromophenol (PubChem CID 135598301) has the molecular formula C18H20BrN2O+ and a molecular weight of 360.28 g/mol. Its IUPAC name is 2-[[(3R)-1-benzylpyrrolidin-1-ium-3-yl]iminomethyl]-4-bromophenol.

Molecular Properties

Compound Name2-[[(3R)-1-benzylpyrrolidin-1-ium-3-yl]iminomethyl]-4-bromophenol
PubChem CID135598301
Molecular FormulaC18H20BrN2O+
Molecular Weight360.28 g/mol
Exact Mass359.08
IUPAC Name2-[[(3R)-1-benzylpyrrolidin-1-ium-3-yl]iminomethyl]-4-bromophenol
SMILESOc1ccc(Br)cc1/C=N/[C@@H]1CC[NH+](Cc2ccccc2)C1
InChIInChI=1S/C18H19BrN2O/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/p+1/b20-11+/t17-/m1/s1
InChIKeySHYXJWYNNNJLJQ-MLHZQLSASA-O
XLogP2.43
TPSA37.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.28
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-[(4-hydroxycyclohexyl)iminomethyl]phenol
CID 135595528
2-[(1-ethylpiperidin-1-ium-4-yl)iminomethyl]-4-methoxyphenol
CID 135598108
1-[(4-bromophenyl)methyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]piperidin-1-ium-4-carboxamide
CID 135765286
2-[(1-benzylpiperidin-4-yl)iminomethyl]-4-chlorophenol
CID 135595403
dibenzyl-[2-[2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]azanium
CID 3680754
2-[[3-[(2-hydroxy-5-phenylphenyl)methylideneamino]cyclopentyl]iminomethyl]-4-phenylphenol
CID 137159907
benzyl N'-[(5-bromo-2-hydroxyphenyl)methylideneamino]carbamimidothioate
CID 168600608
2-[(Z)-(4-benzylpiperazin-1-yl)iminomethyl]-4-bromophenol
CID 135936131
2,4-dibromo-6-[(1-propylpiperidin-1-ium-4-yl)iminomethyl]phenol
CID 135847639
2-[(1-benzylpiperidin-4-yl)iminomethyl]-4-nitrophenol
CID 135595401
2-(cyclopropyliminomethyl)phenol
CID 5242286
2-[[(3R)-1-benzylpyrrolidin-3-yl]iminomethyl]-4-chlorophenol
CID 135598272

Frequently Asked Questions

What is the IUPAC name of 2-[[(3R)-1-benzylpyrrolidin-1-ium-3-yl]iminomethyl]-4-bromophenol?
The IUPAC name of 2-[[(3R)-1-benzylpyrrolidin-1-ium-3-yl]iminomethyl]-4-bromophenol (CID 135598301) is 2-[[(3R)-1-benzylpyrrolidin-1-ium-3-yl]iminomethyl]-4-bromophenol.
What is the SMILES notation for 2-[[(3R)-1-benzylpyrrolidin-1-ium-3-yl]iminomethyl]-4-bromophenol?
The canonical SMILES for 2-[[(3R)-1-benzylpyrrolidin-1-ium-3-yl]iminomethyl]-4-bromophenol is Oc1ccc(Br)cc1/C=N/[C@@H]1CC[NH+](Cc2ccccc2)C1.
What is the InChIKey of 2-[[(3R)-1-benzylpyrrolidin-1-ium-3-yl]iminomethyl]-4-bromophenol?
The InChIKey is SHYXJWYNNNJLJQ-MLHZQLSASA-O. The full InChI is InChI=1S/C18H19BrN2O/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/p+1/b20-11+/t17-/m1/s1.
What are the key properties of 2-[[(3R)-1-benzylpyrrolidin-1-ium-3-yl]iminomethyl]-4-bromophenol?
2-[[(3R)-1-benzylpyrrolidin-1-ium-3-yl]iminomethyl]-4-bromophenol has a molecular weight of 360.28 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R)-1-benzylpyrrolidin-1-ium-3-yl]iminomethyl]-4-bromophenol is sourced from PubChem (CID 135598301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).