2-methoxy-4-[(2-methoxy-5-phenylanilino)methyl]-6-nitrophenol

C21H20N2O5 — CID 1378331

IUPAC2-methoxy-4-[(2-methoxy-5-phenylanilino)methyl]-6-nitrophenol
SMILESCOc1ccc(-c2ccccc2)cc1NCc1cc(OC)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C21H20N2O5/c1-27-19-9-8-16(15-6-4-3-5-7-15)12-17(19)22-13-14-10-18(23(25)26)21(24)20(11-14)28-2/h3-12,22,24H,13H2,1-2H3
InChIKeyOESQSYYMHNEARK-UHFFFAOYSA-N
MW380.40 g/mol
LogP4.60
Rot. Bonds7

About 2-methoxy-4-[(2-methoxy-5-phenylanilino)methyl]-6-nitrophenol

2-methoxy-4-[(2-methoxy-5-phenylanilino)methyl]-6-nitrophenol (PubChem CID 1378331) has the molecular formula C21H20N2O5 and a molecular weight of 380.40 g/mol. Its IUPAC name is 2-methoxy-4-[(2-methoxy-5-phenylanilino)methyl]-6-nitrophenol.

Molecular Properties

Compound Name2-methoxy-4-[(2-methoxy-5-phenylanilino)methyl]-6-nitrophenol
PubChem CID1378331
Molecular FormulaC21H20N2O5
Molecular Weight380.40 g/mol
Exact Mass380.14
IUPAC Name2-methoxy-4-[(2-methoxy-5-phenylanilino)methyl]-6-nitrophenol
SMILESCOc1ccc(-c2ccccc2)cc1NCc1cc(OC)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C21H20N2O5/c1-27-19-9-8-16(15-6-4-3-5-7-15)12-17(19)22-13-14-10-18(23(25)26)21(24)20(11-14)28-2/h3-12,22,24H,13H2,1-2H3
InChIKeyOESQSYYMHNEARK-UHFFFAOYSA-N
XLogP4.60
TPSA93.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

BN-82002
CID 9798923
2-Methoxy-4-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-6-nitrophenol
CID 1375657
(3,4-Dimethoxybenzyl)(4-methoxy-3-biphenylyl)amine
CID 784392
4-{[4-(2,3-Dimethylphenyl)-1-piperazinyl]methyl}-2-methoxy-6-nitrophenol
CID 1376832
2-Methoxy-4-{[4-(4-methoxyphenyl)-1-piperazinyl]methyl}-6-nitrophenol
CID 1377367
2-[[1-(3,4-Dimethoxyphenyl)cyclohexyl]methylamino]-1-(3-nitrophenyl)ethanol;hydrochloride
CID 2836253
4-[(4-Benzyl-1-piperidinyl)methyl]-2-methoxy-6-nitrophenol
CID 2838093
2-Methoxy-4-[(3-methyl-1-piperidinyl)methyl]-6-nitrophenol
CID 2845936
4-(1-Azepanylmethyl)-2-methoxy-6-nitrophenol
CID 791490
2-Methoxy-4-{[methyl(1-naphthylmethyl)amino]methyl}-6-nitrophenol
CID 1375723
4-(3,4-dihydro-2(1H)-isoquinolinylmethyl)-2-methoxy-6-nitrophenol
CID 1377226
4-(Dimethylamino)-2-methoxy-6-({[2-(4-nitrophenyl)ethyl]amino}methyl)phenol
CID 11484750

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-[(2-methoxy-5-phenylanilino)methyl]-6-nitrophenol?
The IUPAC name of 2-methoxy-4-[(2-methoxy-5-phenylanilino)methyl]-6-nitrophenol (CID 1378331) is 2-methoxy-4-[(2-methoxy-5-phenylanilino)methyl]-6-nitrophenol.
What is the SMILES notation for 2-methoxy-4-[(2-methoxy-5-phenylanilino)methyl]-6-nitrophenol?
The canonical SMILES for 2-methoxy-4-[(2-methoxy-5-phenylanilino)methyl]-6-nitrophenol is COc1ccc(-c2ccccc2)cc1NCc1cc(OC)c(O)c([N+](=O)[O-])c1.
What is the InChIKey of 2-methoxy-4-[(2-methoxy-5-phenylanilino)methyl]-6-nitrophenol?
The InChIKey is OESQSYYMHNEARK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5/c1-27-19-9-8-16(15-6-4-3-5-7-15)12-17(19)22-13-14-10-18(23(25)26)21(24)20(11-14)28-2/h3-12,22,24H,13H2,1-2H3.
What are the key properties of 2-methoxy-4-[(2-methoxy-5-phenylanilino)methyl]-6-nitrophenol?
2-methoxy-4-[(2-methoxy-5-phenylanilino)methyl]-6-nitrophenol has a molecular weight of 380.40 g/mol, XLogP of 4.60, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[(2-methoxy-5-phenylanilino)methyl]-6-nitrophenol is sourced from PubChem (CID 1378331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).