4-chloro-2-[[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ium-4-ylethyl]iminomethyl]phenol

C20H24ClN2O3+ — CID 135596196

IUPAC4-chloro-2-[[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ium-4-ylethyl]iminomethyl]phenol
SMILESCOc1ccc([C@@H](C/N=C/c2cc(Cl)ccc2O)[NH+]2CCOCC2)cc1
InChIInChI=1S/C20H23ClN2O3/c1-25-18-5-2-15(3-6-18)19(23-8-10-26-11-9-23)14-22-13-16-12-17(21)4-7-20(16)24/h2-7,12-13,19,24H,8-11,14H2,1H3/p+1/b22-13+/t19-/m1/s1
InChIKeyARDBODZJPJUCGW-PPRFWAEMSA-O
MW375.88 g/mol
LogP2.13
Rot. Bonds6

About 4-chloro-2-[[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ium-4-ylethyl]iminomethyl]phenol

4-chloro-2-[[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ium-4-ylethyl]iminomethyl]phenol (PubChem CID 135596196) has the molecular formula C20H24ClN2O3+ and a molecular weight of 375.88 g/mol. Its IUPAC name is 4-chloro-2-[[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ium-4-ylethyl]iminomethyl]phenol.

Molecular Properties

Compound Name4-chloro-2-[[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ium-4-ylethyl]iminomethyl]phenol
PubChem CID135596196
Molecular FormulaC20H24ClN2O3+
Molecular Weight375.88 g/mol
Exact Mass375.15
IUPAC Name4-chloro-2-[[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ium-4-ylethyl]iminomethyl]phenol
SMILESCOc1ccc([C@@H](C/N=C/c2cc(Cl)ccc2O)[NH+]2CCOCC2)cc1
InChIInChI=1S/C20H23ClN2O3/c1-25-18-5-2-15(3-6-18)19(23-8-10-26-11-9-23)14-22-13-16-12-17(21)4-7-20(16)24/h2-7,12-13,19,24H,8-11,14H2,1H3/p+1/b22-13+/t19-/m1/s1
InChIKeyARDBODZJPJUCGW-PPRFWAEMSA-O
XLogP2.13
TPSA55.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.88
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-2-[[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]iminomethyl]phenol
CID 135598202
4-chloro-2-[[(2R)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]iminomethyl]phenol
CID 135596199
2,4-dichloro-6-[[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]iminomethyl]phenol
CID 135598194
4-chloro-2-[[(2R)-2-phenyl-2-pyrrolidin-1-ium-1-ylethyl]iminomethyl]phenol
CID 135758278
4-chloro-2-[[(2R)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]iminomethyl]phenol
CID 135596533
4-methoxy-2-[[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]iminomethyl]phenol
CID 135596201
5-(diethylamino)-2-[[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]iminomethyl]phenol
CID 135774385
5-(diethylamino)-2-[[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]iminomethyl]phenol
CID 135774387
2-ethoxy-6-[[(2R)-2-(4-ethoxy-3-methoxyphenyl)-2-morpholin-4-ium-4-ylethyl]iminomethyl]phenol
CID 135596340
4-chloro-2-[[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]iminomethyl]phenol
CID 136819089
4-methoxy-2-[[4-(morpholin-4-ium-4-ylmethyl)phenyl]methyliminomethyl]phenol
CID 135818085
1-(4-chlorophenyl)-3-[(2R)-2-(4-methoxyphenyl)-2-morpholin-4-ium-4-ylethyl]thiourea
CID 8788344

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ium-4-ylethyl]iminomethyl]phenol?
The IUPAC name of 4-chloro-2-[[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ium-4-ylethyl]iminomethyl]phenol (CID 135596196) is 4-chloro-2-[[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ium-4-ylethyl]iminomethyl]phenol.
What is the SMILES notation for 4-chloro-2-[[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ium-4-ylethyl]iminomethyl]phenol?
The canonical SMILES for 4-chloro-2-[[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ium-4-ylethyl]iminomethyl]phenol is COc1ccc([C@@H](C/N=C/c2cc(Cl)ccc2O)[NH+]2CCOCC2)cc1.
What is the InChIKey of 4-chloro-2-[[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ium-4-ylethyl]iminomethyl]phenol?
The InChIKey is ARDBODZJPJUCGW-PPRFWAEMSA-O. The full InChI is InChI=1S/C20H23ClN2O3/c1-25-18-5-2-15(3-6-18)19(23-8-10-26-11-9-23)14-22-13-16-12-17(21)4-7-20(16)24/h2-7,12-13,19,24H,8-11,14H2,1H3/p+1/b22-13+/t19-/m1/s1.
What are the key properties of 4-chloro-2-[[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ium-4-ylethyl]iminomethyl]phenol?
4-chloro-2-[[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ium-4-ylethyl]iminomethyl]phenol has a molecular weight of 375.88 g/mol, XLogP of 2.13, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ium-4-ylethyl]iminomethyl]phenol is sourced from PubChem (CID 135596196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).