(1S)-2-(5-chloro-2-nitroanilino)-1-(4-methoxyphenyl)ethanol

C15H15ClN2O4 — CID 100611705

IUPAC(1S)-2-(5-chloro-2-nitroanilino)-1-(4-methoxyphenyl)ethanol
SMILESCOc1ccc([C@H](O)CNc2cc(Cl)ccc2[N+](=O)[O-])cc1
InChIInChI=1S/C15H15ClN2O4/c1-22-12-5-2-10(3-6-12)15(19)9-17-13-8-11(16)4-7-14(13)18(20)21/h2-8,15,17,19H,9H2,1H3/t15-/m1/s1
InChIKeyXXUAYAOTOHOPMS-OAHLLOKOSA-N
MW322.75 g/mol
LogP3.40
Rot. Bonds6

About (1S)-2-(5-chloro-2-nitroanilino)-1-(4-methoxyphenyl)ethanol

(1S)-2-(5-chloro-2-nitroanilino)-1-(4-methoxyphenyl)ethanol (PubChem CID 100611705) has the molecular formula C15H15ClN2O4 and a molecular weight of 322.75 g/mol. Its IUPAC name is (1S)-2-(5-chloro-2-nitroanilino)-1-(4-methoxyphenyl)ethanol.

Molecular Properties

Compound Name(1S)-2-(5-chloro-2-nitroanilino)-1-(4-methoxyphenyl)ethanol
PubChem CID100611705
Molecular FormulaC15H15ClN2O4
Molecular Weight322.75 g/mol
Exact Mass322.07
IUPAC Name(1S)-2-(5-chloro-2-nitroanilino)-1-(4-methoxyphenyl)ethanol
SMILESCOc1ccc([C@H](O)CNc2cc(Cl)ccc2[N+](=O)[O-])cc1
InChIInChI=1S/C15H15ClN2O4/c1-22-12-5-2-10(3-6-12)15(19)9-17-13-8-11(16)4-7-14(13)18(20)21/h2-8,15,17,19H,9H2,1H3/t15-/m1/s1
InChIKeyXXUAYAOTOHOPMS-OAHLLOKOSA-N
XLogP3.40
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.75
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-(5-chloro-2-nitroanilino)-1-(4-methoxyphenyl)ethanol
CID 119040025
5-chloro-N-[1-(4-methoxyphenyl)ethyl]-2-nitroaniline
CID 43686093
5-chloro-N-[2-(4-methoxyphenyl)ethyl]-2-nitroaniline
CID 115469569
5-chloro-N-(2,3-dimethoxypropyl)-2-nitroaniline
CID 114100735
1-[4-[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-3-nitrophenyl]ethanone
CID 25344830
N-(2,4-dimethylphenyl)-4-[[2-hydroxy-2-(4-methoxyphenyl)ethyl]amino]-3-nitrobenzenesulfonamide
CID 55680961
2-(2-chloro-5-methylanilino)-1-(4-methoxyphenyl)ethanol
CID 107634665
4-[[2-(4-chlorophenyl)-2-hydroxyethyl]amino]-3-nitrobenzamide
CID 51076661
1-[2-(5-methoxy-2-nitroanilino)ethylamino]propan-2-ol
CID 104594309
[2-(5-chloro-2-nitroanilino)-2-oxoethyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium
CID 9222949
1-(4-chlorophenyl)-2-[(7-methoxy-2-methylquinolin-4-yl)amino]ethanol
CID 110432928
(1S)-1-[4-(5-chloro-2-nitrophenoxy)phenyl]ethanol
CID 63374746

Frequently Asked Questions

What is the IUPAC name of (1S)-2-(5-chloro-2-nitroanilino)-1-(4-methoxyphenyl)ethanol?
The IUPAC name of (1S)-2-(5-chloro-2-nitroanilino)-1-(4-methoxyphenyl)ethanol (CID 100611705) is (1S)-2-(5-chloro-2-nitroanilino)-1-(4-methoxyphenyl)ethanol.
What is the SMILES notation for (1S)-2-(5-chloro-2-nitroanilino)-1-(4-methoxyphenyl)ethanol?
The canonical SMILES for (1S)-2-(5-chloro-2-nitroanilino)-1-(4-methoxyphenyl)ethanol is COc1ccc([C@H](O)CNc2cc(Cl)ccc2[N+](=O)[O-])cc1.
What is the InChIKey of (1S)-2-(5-chloro-2-nitroanilino)-1-(4-methoxyphenyl)ethanol?
The InChIKey is XXUAYAOTOHOPMS-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H15ClN2O4/c1-22-12-5-2-10(3-6-12)15(19)9-17-13-8-11(16)4-7-14(13)18(20)21/h2-8,15,17,19H,9H2,1H3/t15-/m1/s1.
What are the key properties of (1S)-2-(5-chloro-2-nitroanilino)-1-(4-methoxyphenyl)ethanol?
(1S)-2-(5-chloro-2-nitroanilino)-1-(4-methoxyphenyl)ethanol has a molecular weight of 322.75 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-(5-chloro-2-nitroanilino)-1-(4-methoxyphenyl)ethanol is sourced from PubChem (CID 100611705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).