[(1R)-2-(2-chloro-4-nitroanilino)-1-(4-methoxyphenyl)ethyl]-dimethylazanium

C17H21ClN3O3+ — CID 9195002

IUPAC[(1R)-2-(2-chloro-4-nitroanilino)-1-(4-methoxyphenyl)ethyl]-dimethylazanium
SMILESCOc1ccc([C@H](CNc2ccc([N+](=O)[O-])cc2Cl)[NH+](C)C)cc1
InChIInChI=1S/C17H20ClN3O3/c1-20(2)17(12-4-7-14(24-3)8-5-12)11-19-16-9-6-13(21(22)23)10-15(16)18/h4-10,17,19H,11H2,1-3H3/p+1/t17-/m0/s1
InChIKeySVRUMXGYCSTJDO-KRWDZBQOSA-O
MW350.83 g/mol
LogP2.55
Rot. Bonds7

About [(1R)-2-(2-chloro-4-nitroanilino)-1-(4-methoxyphenyl)ethyl]-dimethylazanium

[(1R)-2-(2-chloro-4-nitroanilino)-1-(4-methoxyphenyl)ethyl]-dimethylazanium (PubChem CID 9195002) has the molecular formula C17H21ClN3O3+ and a molecular weight of 350.83 g/mol. Its IUPAC name is [(1R)-2-(2-chloro-4-nitroanilino)-1-(4-methoxyphenyl)ethyl]-dimethylazanium.

Molecular Properties

Compound Name[(1R)-2-(2-chloro-4-nitroanilino)-1-(4-methoxyphenyl)ethyl]-dimethylazanium
PubChem CID9195002
Molecular FormulaC17H21ClN3O3+
Molecular Weight350.83 g/mol
Exact Mass350.13
IUPAC Name[(1R)-2-(2-chloro-4-nitroanilino)-1-(4-methoxyphenyl)ethyl]-dimethylazanium
SMILESCOc1ccc([C@H](CNc2ccc([N+](=O)[O-])cc2Cl)[NH+](C)C)cc1
InChIInChI=1S/C17H20ClN3O3/c1-20(2)17(12-4-7-14(24-3)8-5-12)11-19-16-9-6-13(21(22)23)10-15(16)18/h4-10,17,19H,11H2,1-3H3/p+1/t17-/m0/s1
InChIKeySVRUMXGYCSTJDO-KRWDZBQOSA-O
XLogP2.55
TPSA68.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.83
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(1S)-2-(2-cyano-4-nitroanilino)-1-(4-methoxyphenyl)ethyl]-dimethylazanium
CID 7761243
[(1S)-2-(4-formyl-2-nitroanilino)-1-(4-methoxyphenyl)ethyl]-dimethylazanium
CID 9181779
(2R)-3-(2-chloro-4-nitroanilino)-2-methylpropanenitrile
CID 95785203
(1R)-N'-(2-chloro-4-nitrophenyl)-N,N-dimethyl-1-phenylethane-1,2-diamine
CID 7834758
[(1R)-2-[(2-chloro-5-nitrophenyl)carbamothioylamino]-1-(3-methoxyphenyl)ethyl]-dimethylazanium
CID 8678995
[(1R)-1-(2-chlorophenyl)-2-(2-cyano-4-nitroanilino)ethyl]-dimethylazanium
CID 9110106
N-but-2-ynyl-2-chloro-4-nitroaniline
CID 115869271
N-[(2-chloro-4-nitrophenyl)carbamothioyl]-2-(4-methoxyphenyl)acetamide
CID 4925407
N'-(2-chloro-4-nitrophenyl)-1-phenylethane-1,2-diamine
CID 63120881
[(2R)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 7506879
[(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 7506878
(2S)-1-amino-3-(2-chloro-4-nitroanilino)propan-2-ol
CID 7104383

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(2-chloro-4-nitroanilino)-1-(4-methoxyphenyl)ethyl]-dimethylazanium?
The IUPAC name of [(1R)-2-(2-chloro-4-nitroanilino)-1-(4-methoxyphenyl)ethyl]-dimethylazanium (CID 9195002) is [(1R)-2-(2-chloro-4-nitroanilino)-1-(4-methoxyphenyl)ethyl]-dimethylazanium.
What is the SMILES notation for [(1R)-2-(2-chloro-4-nitroanilino)-1-(4-methoxyphenyl)ethyl]-dimethylazanium?
The canonical SMILES for [(1R)-2-(2-chloro-4-nitroanilino)-1-(4-methoxyphenyl)ethyl]-dimethylazanium is COc1ccc([C@H](CNc2ccc([N+](=O)[O-])cc2Cl)[NH+](C)C)cc1.
What is the InChIKey of [(1R)-2-(2-chloro-4-nitroanilino)-1-(4-methoxyphenyl)ethyl]-dimethylazanium?
The InChIKey is SVRUMXGYCSTJDO-KRWDZBQOSA-O. The full InChI is InChI=1S/C17H20ClN3O3/c1-20(2)17(12-4-7-14(24-3)8-5-12)11-19-16-9-6-13(21(22)23)10-15(16)18/h4-10,17,19H,11H2,1-3H3/p+1/t17-/m0/s1.
What are the key properties of [(1R)-2-(2-chloro-4-nitroanilino)-1-(4-methoxyphenyl)ethyl]-dimethylazanium?
[(1R)-2-(2-chloro-4-nitroanilino)-1-(4-methoxyphenyl)ethyl]-dimethylazanium has a molecular weight of 350.83 g/mol, XLogP of 2.55, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-(2-chloro-4-nitroanilino)-1-(4-methoxyphenyl)ethyl]-dimethylazanium is sourced from PubChem (CID 9195002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).