6-[(4-aminophenyl)methyl]-3-methoxy-2-(3-nitrophenyl)phenol

C20H18N2O4 — CID 70267226

IUPAC6-[(4-aminophenyl)methyl]-3-methoxy-2-(3-nitrophenyl)phenol
SMILESCOc1ccc(Cc2ccc(N)cc2)c(O)c1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H18N2O4/c1-26-18-10-7-15(11-13-5-8-16(21)9-6-13)20(23)19(18)14-3-2-4-17(12-14)22(24)25/h2-10,12,23H,11,21H2,1H3
InChIKeyFIKRFOWXRXZNFI-UHFFFAOYSA-N
MW350.37 g/mol
LogP4.15
Rot. Bonds5

About 6-[(4-aminophenyl)methyl]-3-methoxy-2-(3-nitrophenyl)phenol

6-[(4-aminophenyl)methyl]-3-methoxy-2-(3-nitrophenyl)phenol (PubChem CID 70267226) has the molecular formula C20H18N2O4 and a molecular weight of 350.37 g/mol. Its IUPAC name is 6-[(4-aminophenyl)methyl]-3-methoxy-2-(3-nitrophenyl)phenol.

Molecular Properties

Compound Name6-[(4-aminophenyl)methyl]-3-methoxy-2-(3-nitrophenyl)phenol
PubChem CID70267226
Molecular FormulaC20H18N2O4
Molecular Weight350.37 g/mol
Exact Mass350.13
IUPAC Name6-[(4-aminophenyl)methyl]-3-methoxy-2-(3-nitrophenyl)phenol
SMILESCOc1ccc(Cc2ccc(N)cc2)c(O)c1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H18N2O4/c1-26-18-10-7-15(11-13-5-8-16(21)9-6-13)20(23)19(18)14-3-2-4-17(12-14)22(24)25/h2-10,12,23H,11,21H2,1H3
InChIKeyFIKRFOWXRXZNFI-UHFFFAOYSA-N
XLogP4.15
TPSA98.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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

6-[(4-fluorophenyl)methyl]-3-methoxy-2-(3-nitrophenyl)benzonitrile
CID 68788162
2-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]phenol
CID 68788738
3-amino-5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]phenol;3-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-5-nitrophenol
CID 159113776
1-fluoro-2-[(4-fluorophenyl)methyl]-5-methoxy-4-(3-nitrophenyl)benzene
CID 68790258
1-[2-methoxy-5-(3-nitrophenyl)phenyl]-N-methylmethanamine
CID 61385585
methyl 5-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]-6-oxo-1H-pyridine-2-carboxylate
CID 68786234
[4,5-dimethoxy-2-(3-nitrophenyl)phenyl]methanamine
CID 61385627
3-methoxy-4-(3-nitrophenyl)phenol
CID 24767500
2-[4-methoxy-3-(3-nitrophenyl)phenyl]acetonitrile
CID 68788538
2-methoxy-4-nitro-1-(3-nitrophenyl)benzene
CID 91596770
4-(4-aminophenyl)-2-methoxy-6-nitrophenol
CID 116987628
1-methoxy-4-nitro-2-phenylmethoxybenzene;4-methoxy-3-phenylmethoxyaniline
CID 159845208

Frequently Asked Questions

What is the IUPAC name of 6-[(4-aminophenyl)methyl]-3-methoxy-2-(3-nitrophenyl)phenol?
The IUPAC name of 6-[(4-aminophenyl)methyl]-3-methoxy-2-(3-nitrophenyl)phenol (CID 70267226) is 6-[(4-aminophenyl)methyl]-3-methoxy-2-(3-nitrophenyl)phenol.
What is the SMILES notation for 6-[(4-aminophenyl)methyl]-3-methoxy-2-(3-nitrophenyl)phenol?
The canonical SMILES for 6-[(4-aminophenyl)methyl]-3-methoxy-2-(3-nitrophenyl)phenol is COc1ccc(Cc2ccc(N)cc2)c(O)c1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 6-[(4-aminophenyl)methyl]-3-methoxy-2-(3-nitrophenyl)phenol?
The InChIKey is FIKRFOWXRXZNFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O4/c1-26-18-10-7-15(11-13-5-8-16(21)9-6-13)20(23)19(18)14-3-2-4-17(12-14)22(24)25/h2-10,12,23H,11,21H2,1H3.
What are the key properties of 6-[(4-aminophenyl)methyl]-3-methoxy-2-(3-nitrophenyl)phenol?
6-[(4-aminophenyl)methyl]-3-methoxy-2-(3-nitrophenyl)phenol has a molecular weight of 350.37 g/mol, XLogP of 4.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-aminophenyl)methyl]-3-methoxy-2-(3-nitrophenyl)phenol is sourced from PubChem (CID 70267226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).