4-methoxy-2-[(4-methyl-3-nitroanilino)methyl]phenol

C15H16N2O4 — CID 43718257

IUPAC4-methoxy-2-[(4-methyl-3-nitroanilino)methyl]phenol
SMILESCOc1ccc(O)c(CNc2ccc(C)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C15H16N2O4/c1-10-3-4-12(8-14(10)17(19)20)16-9-11-7-13(21-2)5-6-15(11)18/h3-8,16,18H,9H2,1-2H3
InChIKeyRKUFEUUMVVYOLI-UHFFFAOYSA-N
MW288.30 g/mol
LogP3.23
Rot. Bonds5

About 4-methoxy-2-[(4-methyl-3-nitroanilino)methyl]phenol

4-methoxy-2-[(4-methyl-3-nitroanilino)methyl]phenol (PubChem CID 43718257) has the molecular formula C15H16N2O4 and a molecular weight of 288.30 g/mol. Its IUPAC name is 4-methoxy-2-[(4-methyl-3-nitroanilino)methyl]phenol.

Molecular Properties

Compound Name4-methoxy-2-[(4-methyl-3-nitroanilino)methyl]phenol
PubChem CID43718257
Molecular FormulaC15H16N2O4
Molecular Weight288.30 g/mol
Exact Mass288.11
IUPAC Name4-methoxy-2-[(4-methyl-3-nitroanilino)methyl]phenol
SMILESCOc1ccc(O)c(CNc2ccc(C)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C15H16N2O4/c1-10-3-4-12(8-14(10)17(19)20)16-9-11-7-13(21-2)5-6-15(11)18/h3-8,16,18H,9H2,1-2H3
InChIKeyRKUFEUUMVVYOLI-UHFFFAOYSA-N
XLogP3.23
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', '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

4-methoxy-2-[(3-nitroanilino)methyl]phenol
CID 43717902
4-methyl-2-[(3-methyl-4-nitroanilino)methyl]phenol
CID 63324660
2-methyl-6-[(4-methyl-3-nitroanilino)methyl]phenol
CID 115951290
N-[(2-methoxy-3-pyridinyl)methyl]-4-methyl-3-nitroaniline
CID 62912632
2-[(4-methoxy-2-nitroanilino)methyl]phenol
CID 43717858
2-[(4-chloro-3-methoxyanilino)methyl]-4-methoxyphenol
CID 107272130
4-[(2-hydroxy-5-methoxyphenyl)methylamino]benzamide
CID 28614468
N-[(2-aminophenyl)methyl]-4-methyl-3-nitroaniline
CID 66387666
N-[[2-(aminomethyl)phenyl]methyl]-4-methyl-3-nitroaniline
CID 62950655
[4-[(2-hydroxy-5-methoxyphenyl)methylamino]phenyl]urea
CID 43744824
N-[(2-bromophenyl)methyl]-4-methyl-3-nitroaniline
CID 43425307
2-[(2-ethyl-6-methylanilino)methyl]-4-methoxyphenol
CID 60925001

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-[(4-methyl-3-nitroanilino)methyl]phenol?
The IUPAC name of 4-methoxy-2-[(4-methyl-3-nitroanilino)methyl]phenol (CID 43718257) is 4-methoxy-2-[(4-methyl-3-nitroanilino)methyl]phenol.
What is the SMILES notation for 4-methoxy-2-[(4-methyl-3-nitroanilino)methyl]phenol?
The canonical SMILES for 4-methoxy-2-[(4-methyl-3-nitroanilino)methyl]phenol is COc1ccc(O)c(CNc2ccc(C)c([N+](=O)[O-])c2)c1.
What is the InChIKey of 4-methoxy-2-[(4-methyl-3-nitroanilino)methyl]phenol?
The InChIKey is RKUFEUUMVVYOLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4/c1-10-3-4-12(8-14(10)17(19)20)16-9-11-7-13(21-2)5-6-15(11)18/h3-8,16,18H,9H2,1-2H3.
What are the key properties of 4-methoxy-2-[(4-methyl-3-nitroanilino)methyl]phenol?
4-methoxy-2-[(4-methyl-3-nitroanilino)methyl]phenol has a molecular weight of 288.30 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-[(4-methyl-3-nitroanilino)methyl]phenol is sourced from PubChem (CID 43718257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).