4-chloro-2-[[(2R)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]iminomethyl]-6-nitrophenol

C18H20ClN3O4 — CID 135757993

IUPAC4-chloro-2-[[(2R)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]iminomethyl]-6-nitrophenol
SMILESCOc1cccc([C@H](C/N=C/c2cc(Cl)cc([N+](=O)[O-])c2O)N(C)C)c1
InChIInChI=1S/C18H20ClN3O4/c1-21(2)17(12-5-4-6-15(8-12)26-3)11-20-10-13-7-14(19)9-16(18(13)23)22(24)25/h4-10,17,23H,11H2,1-3H3/b20-10+/t17-/m0/s1
InChIKeyXCVJYHSIIQSHDL-MZYRPWKCSA-N
MW377.83 g/mol
LogP3.68
Rot. Bonds7

About 4-chloro-2-[[(2R)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]iminomethyl]-6-nitrophenol

4-chloro-2-[[(2R)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]iminomethyl]-6-nitrophenol (PubChem CID 135757993) has the molecular formula C18H20ClN3O4 and a molecular weight of 377.83 g/mol. Its IUPAC name is 4-chloro-2-[[(2R)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]iminomethyl]-6-nitrophenol.

Molecular Properties

Compound Name4-chloro-2-[[(2R)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]iminomethyl]-6-nitrophenol
PubChem CID135757993
Molecular FormulaC18H20ClN3O4
Molecular Weight377.83 g/mol
Exact Mass377.11
IUPAC Name4-chloro-2-[[(2R)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]iminomethyl]-6-nitrophenol
SMILESCOc1cccc([C@H](C/N=C/c2cc(Cl)cc([N+](=O)[O-])c2O)N(C)C)c1
InChIInChI=1S/C18H20ClN3O4/c1-21(2)17(12-5-4-6-15(8-12)26-3)11-20-10-13-7-14(19)9-16(18(13)23)22(24)25/h4-10,17,23H,11H2,1-3H3/b20-10+/t17-/m0/s1
InChIKeyXCVJYHSIIQSHDL-MZYRPWKCSA-N
XLogP3.68
TPSA88.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.83
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]iminomethyl]-4-methoxyphenol
CID 135757984
4-bromo-2-[[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]iminomethyl]phenol
CID 135758010
4-chloro-2-[(4-methoxyphenyl)iminomethyl]-6-nitrophenol
CID 135595071
4-chloro-2-(3-methoxypropyliminomethyl)-6-nitrophenol
CID 135595139
4-chloro-2-[[2-hydroxy-2-(2-methylphenyl)ethyl]iminomethyl]-6-nitrophenol
CID 136703875
4-chloro-2-[[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]iminomethyl]-6-nitrophenol
CID 136907661
5-chloro-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-nitrobenzamide
CID 112764505
2-[[(2R)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]iminomethyl]-4-methoxyphenol
CID 135757942
methyl (2S)-2-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-phenylpropanoate
CID 135855197
N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(4-methoxyanilino)propanamide
CID 135957570
(E)-N-[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-(2-nitrophenyl)prop-2-enamide
CID 51931070
4-chloro-2-[2-[4-(difluoromethoxy)phenyl]ethyliminomethyl]-6-nitrophenol
CID 135818048

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[(2R)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]iminomethyl]-6-nitrophenol?
The IUPAC name of 4-chloro-2-[[(2R)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]iminomethyl]-6-nitrophenol (CID 135757993) is 4-chloro-2-[[(2R)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]iminomethyl]-6-nitrophenol.
What is the SMILES notation for 4-chloro-2-[[(2R)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]iminomethyl]-6-nitrophenol?
The canonical SMILES for 4-chloro-2-[[(2R)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]iminomethyl]-6-nitrophenol is COc1cccc([C@H](C/N=C/c2cc(Cl)cc([N+](=O)[O-])c2O)N(C)C)c1.
What is the InChIKey of 4-chloro-2-[[(2R)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]iminomethyl]-6-nitrophenol?
The InChIKey is XCVJYHSIIQSHDL-MZYRPWKCSA-N. The full InChI is InChI=1S/C18H20ClN3O4/c1-21(2)17(12-5-4-6-15(8-12)26-3)11-20-10-13-7-14(19)9-16(18(13)23)22(24)25/h4-10,17,23H,11H2,1-3H3/b20-10+/t17-/m0/s1.
What are the key properties of 4-chloro-2-[[(2R)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]iminomethyl]-6-nitrophenol?
4-chloro-2-[[(2R)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]iminomethyl]-6-nitrophenol has a molecular weight of 377.83 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[(2R)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]iminomethyl]-6-nitrophenol is sourced from PubChem (CID 135757993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).