4-chloro-2-[[(2R)-2-phenyl-2-pyrrolidin-1-ium-1-ylethyl]iminomethyl]phenol

C19H22ClN2O+ — CID 135758278

IUPAC4-chloro-2-[[(2R)-2-phenyl-2-pyrrolidin-1-ium-1-ylethyl]iminomethyl]phenol
SMILESOc1ccc(Cl)cc1/C=N/C[C@@H](c1ccccc1)[NH+]1CCCC1
InChIInChI=1S/C19H21ClN2O/c20-17-8-9-19(23)16(12-17)13-21-14-18(22-10-4-5-11-22)15-6-2-1-3-7-15/h1-3,6-9,12-13,18,23H,4-5,10-11,14H2/p+1/b21-13+/t18-/m0/s1
InChIKeyPQZQADXYDAULIC-LANLRWRYSA-O
MW329.85 g/mol
LogP2.88
Rot. Bonds5

About 4-chloro-2-[[(2R)-2-phenyl-2-pyrrolidin-1-ium-1-ylethyl]iminomethyl]phenol

4-chloro-2-[[(2R)-2-phenyl-2-pyrrolidin-1-ium-1-ylethyl]iminomethyl]phenol (PubChem CID 135758278) has the molecular formula C19H22ClN2O+ and a molecular weight of 329.85 g/mol. Its IUPAC name is 4-chloro-2-[[(2R)-2-phenyl-2-pyrrolidin-1-ium-1-ylethyl]iminomethyl]phenol.

Molecular Properties

Compound Name4-chloro-2-[[(2R)-2-phenyl-2-pyrrolidin-1-ium-1-ylethyl]iminomethyl]phenol
PubChem CID135758278
Molecular FormulaC19H22ClN2O+
Molecular Weight329.85 g/mol
Exact Mass329.14
IUPAC Name4-chloro-2-[[(2R)-2-phenyl-2-pyrrolidin-1-ium-1-ylethyl]iminomethyl]phenol
SMILESOc1ccc(Cl)cc1/C=N/C[C@@H](c1ccccc1)[NH+]1CCCC1
InChIInChI=1S/C19H21ClN2O/c20-17-8-9-19(23)16(12-17)13-21-14-18(22-10-4-5-11-22)15-6-2-1-3-7-15/h1-3,6-9,12-13,18,23H,4-5,10-11,14H2/p+1/b21-13+/t18-/m0/s1
InChIKeyPQZQADXYDAULIC-LANLRWRYSA-O
XLogP2.88
TPSA37.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.85
LogP ≤ 52.88
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-chloro-2-[[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ium-4-ylethyl]iminomethyl]phenol
CID 135596196
4-methoxy-2-[[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]iminomethyl]phenol
CID 135598202
2,4-dichloro-6-[[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]iminomethyl]phenol
CID 135598194
4-chloro-2-[[(2R)-2-(dimethylamino)-3-phenylpropyl]iminomethyl]phenol
CID 135758067
4-chloro-2-[[2-hydroxy-2-(2-methylphenyl)ethyl]iminomethyl]phenol
CID 136703874
4-chloro-2-[4-[(5-chloro-2-hydroxyphenyl)methylideneamino]butyliminomethyl]phenol
CID 136909314
4-chloro-2-[[2-[3-(difluoromethoxy)phenyl]-2-hydroxyethyl]iminomethyl]phenol
CID 136826931
[(1R)-2-[(5-chloro-2-hydroxyphenyl)methylideneamino]-1-thiophen-2-ylethyl]-dimethylazanium
CID 135597908
4-chloro-2-[[(2R)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]iminomethyl]phenol
CID 135596533
4-chloro-2-[[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]iminomethyl]phenol
CID 136819089
4-chloro-2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyliminomethyl)phenol
CID 4059922
2,4-dichloro-6-[[(2S)-2-(4-methylpiperazine-1,4-diium-1-yl)-2-thiophen-2-ylethyl]iminomethyl]phenol
CID 135758214

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[(2R)-2-phenyl-2-pyrrolidin-1-ium-1-ylethyl]iminomethyl]phenol?
The IUPAC name of 4-chloro-2-[[(2R)-2-phenyl-2-pyrrolidin-1-ium-1-ylethyl]iminomethyl]phenol (CID 135758278) is 4-chloro-2-[[(2R)-2-phenyl-2-pyrrolidin-1-ium-1-ylethyl]iminomethyl]phenol.
What is the SMILES notation for 4-chloro-2-[[(2R)-2-phenyl-2-pyrrolidin-1-ium-1-ylethyl]iminomethyl]phenol?
The canonical SMILES for 4-chloro-2-[[(2R)-2-phenyl-2-pyrrolidin-1-ium-1-ylethyl]iminomethyl]phenol is Oc1ccc(Cl)cc1/C=N/C[C@@H](c1ccccc1)[NH+]1CCCC1.
What is the InChIKey of 4-chloro-2-[[(2R)-2-phenyl-2-pyrrolidin-1-ium-1-ylethyl]iminomethyl]phenol?
The InChIKey is PQZQADXYDAULIC-LANLRWRYSA-O. The full InChI is InChI=1S/C19H21ClN2O/c20-17-8-9-19(23)16(12-17)13-21-14-18(22-10-4-5-11-22)15-6-2-1-3-7-15/h1-3,6-9,12-13,18,23H,4-5,10-11,14H2/p+1/b21-13+/t18-/m0/s1.
What are the key properties of 4-chloro-2-[[(2R)-2-phenyl-2-pyrrolidin-1-ium-1-ylethyl]iminomethyl]phenol?
4-chloro-2-[[(2R)-2-phenyl-2-pyrrolidin-1-ium-1-ylethyl]iminomethyl]phenol has a molecular weight of 329.85 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[(2R)-2-phenyl-2-pyrrolidin-1-ium-1-ylethyl]iminomethyl]phenol is sourced from PubChem (CID 135758278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).