3-[(4,5-dimethoxy-2-nitrophenyl)methoxy]aniline

C15H16N2O5 — CID 69123637

IUPAC3-[(4,5-dimethoxy-2-nitrophenyl)methoxy]aniline
SMILESCOc1cc(COc2cccc(N)c2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C15H16N2O5/c1-20-14-6-10(13(17(18)19)8-15(14)21-2)9-22-12-5-3-4-11(16)7-12/h3-8H,9,16H2,1-2H3
InChIKeyKEKXJYSJEIUCBS-UHFFFAOYSA-N
MW304.30 g/mol
LogP2.77
Rot. Bonds6

About 3-[(4,5-dimethoxy-2-nitrophenyl)methoxy]aniline

3-[(4,5-dimethoxy-2-nitrophenyl)methoxy]aniline (PubChem CID 69123637) has the molecular formula C15H16N2O5 and a molecular weight of 304.30 g/mol. Its IUPAC name is 3-[(4,5-dimethoxy-2-nitrophenyl)methoxy]aniline.

Molecular Properties

Compound Name3-[(4,5-dimethoxy-2-nitrophenyl)methoxy]aniline
PubChem CID69123637
Molecular FormulaC15H16N2O5
Molecular Weight304.30 g/mol
Exact Mass304.11
IUPAC Name3-[(4,5-dimethoxy-2-nitrophenyl)methoxy]aniline
SMILESCOc1cc(COc2cccc(N)c2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C15H16N2O5/c1-20-14-6-10(13(17(18)19)8-15(14)21-2)9-22-12-5-3-4-11(16)7-12/h3-8H,9,16H2,1-2H3
InChIKeyKEKXJYSJEIUCBS-UHFFFAOYSA-N
XLogP2.77
TPSA96.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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

3-[(5-chloro-2-nitrophenyl)methoxy]aniline
CID 79579913
3-[(2-methoxy-5-methylphenyl)methoxy]aniline
CID 61034710
(4,5-dimethoxy-2-nitrophenyl)methyl methyl carbonate
CID 163219715
3-(4-methoxy-2-nitrophenoxy)aniline
CID 54908684
2-nitro-6-[(3-nitrophenoxy)methyl]aniline
CID 107352074
sodium (4,5-dimethoxy-2-nitrophenyl)methoxymethanone
CID 155726894
(4,5-dimethoxy-2-nitrophenyl)methyl carbamoperoxoate
CID 155576632
bis((4,5-dimethoxy-2-nitrophenyl)methyl propanoate);methane
CID 160819658
4-nitro-3-[(4-nitrophenoxy)methyl]aniline
CID 101418307
4-nitro-2-[(3-nitrophenoxy)methyl]aniline
CID 62195790
1-[(4,5-dimethoxy-2-nitrophenyl)methoxy]-8-hydroxy-10H-anthracen-9-one
CID 164874654
1-bromo-4,5-dimethoxy-2-[(4-nitrophenoxy)methyl]benzene
CID 8864507

Frequently Asked Questions

What is the IUPAC name of 3-[(4,5-dimethoxy-2-nitrophenyl)methoxy]aniline?
The IUPAC name of 3-[(4,5-dimethoxy-2-nitrophenyl)methoxy]aniline (CID 69123637) is 3-[(4,5-dimethoxy-2-nitrophenyl)methoxy]aniline.
What is the SMILES notation for 3-[(4,5-dimethoxy-2-nitrophenyl)methoxy]aniline?
The canonical SMILES for 3-[(4,5-dimethoxy-2-nitrophenyl)methoxy]aniline is COc1cc(COc2cccc(N)c2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 3-[(4,5-dimethoxy-2-nitrophenyl)methoxy]aniline?
The InChIKey is KEKXJYSJEIUCBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O5/c1-20-14-6-10(13(17(18)19)8-15(14)21-2)9-22-12-5-3-4-11(16)7-12/h3-8H,9,16H2,1-2H3.
What are the key properties of 3-[(4,5-dimethoxy-2-nitrophenyl)methoxy]aniline?
3-[(4,5-dimethoxy-2-nitrophenyl)methoxy]aniline has a molecular weight of 304.30 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,5-dimethoxy-2-nitrophenyl)methoxy]aniline is sourced from PubChem (CID 69123637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).