[4,5-dimethoxy-2-(3-nitrophenyl)phenyl]methanamine

C15H16N2O4 — CID 61385627

IUPAC[4,5-dimethoxy-2-(3-nitrophenyl)phenyl]methanamine
SMILESCOc1cc(CN)c(-c2cccc([N+](=O)[O-])c2)cc1OC
InChIInChI=1S/C15H16N2O4/c1-20-14-7-11(9-16)13(8-15(14)21-2)10-4-3-5-12(6-10)17(18)19/h3-8H,9,16H2,1-2H3
InChIKeyNKYLENHPFDJFGK-UHFFFAOYSA-N
MW288.30 g/mol
LogP2.74
Rot. Bonds5

About [4,5-dimethoxy-2-(3-nitrophenyl)phenyl]methanamine

[4,5-dimethoxy-2-(3-nitrophenyl)phenyl]methanamine (PubChem CID 61385627) has the molecular formula C15H16N2O4 and a molecular weight of 288.30 g/mol. Its IUPAC name is [4,5-dimethoxy-2-(3-nitrophenyl)phenyl]methanamine.

Molecular Properties

Compound Name[4,5-dimethoxy-2-(3-nitrophenyl)phenyl]methanamine
PubChem CID61385627
Molecular FormulaC15H16N2O4
Molecular Weight288.30 g/mol
Exact Mass288.11
IUPAC Name[4,5-dimethoxy-2-(3-nitrophenyl)phenyl]methanamine
SMILESCOc1cc(CN)c(-c2cccc([N+](=O)[O-])c2)cc1OC
InChIInChI=1S/C15H16N2O4/c1-20-14-7-11(9-16)13(8-15(14)21-2)10-4-3-5-12(6-10)17(18)19/h3-8H,9,16H2,1-2H3
InChIKeyNKYLENHPFDJFGK-UHFFFAOYSA-N
XLogP2.74
TPSA87.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 52.74
H-Bond Donors ≤ 51
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-methoxy-4-nitro-1-(3-nitrophenyl)benzene
CID 91596770
3-[4-methoxy-3-(3-nitrophenyl)phenyl]butan-1-amine
CID 82542490
3-methoxy-4-(3-nitrophenyl)phenol
CID 24767500
2-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]phenol
CID 68788738
1-[2-methoxy-5-(3-nitrophenyl)phenyl]-N-methylmethanamine
CID 61385585
4-[4-methoxy-3-(3-nitrophenyl)phenyl]pyridine
CID 15453442
4-[4-methoxy-3-(3-nitrophenyl)phenyl]benzamide
CID 18476102
2-[4-methoxy-3-(3-nitrophenyl)phenyl]acetonitrile
CID 68788538
1-fluoro-2-[(4-fluorophenyl)methyl]-5-methoxy-4-(3-nitrophenyl)benzene
CID 68790258
4-methoxy-7-(3-nitrophenyl)-1,3-benzothiazole
CID 141045285
4-methoxy-3-(3-nitrophenyl)benzoyl chloride
CID 118072392
[2-(4-chlorophenyl)-4,5-dimethoxyphenyl]methanamine
CID 54911492

Frequently Asked Questions

What is the IUPAC name of [4,5-dimethoxy-2-(3-nitrophenyl)phenyl]methanamine?
The IUPAC name of [4,5-dimethoxy-2-(3-nitrophenyl)phenyl]methanamine (CID 61385627) is [4,5-dimethoxy-2-(3-nitrophenyl)phenyl]methanamine.
What is the SMILES notation for [4,5-dimethoxy-2-(3-nitrophenyl)phenyl]methanamine?
The canonical SMILES for [4,5-dimethoxy-2-(3-nitrophenyl)phenyl]methanamine is COc1cc(CN)c(-c2cccc([N+](=O)[O-])c2)cc1OC.
What is the InChIKey of [4,5-dimethoxy-2-(3-nitrophenyl)phenyl]methanamine?
The InChIKey is NKYLENHPFDJFGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4/c1-20-14-7-11(9-16)13(8-15(14)21-2)10-4-3-5-12(6-10)17(18)19/h3-8H,9,16H2,1-2H3.
What are the key properties of [4,5-dimethoxy-2-(3-nitrophenyl)phenyl]methanamine?
[4,5-dimethoxy-2-(3-nitrophenyl)phenyl]methanamine has a molecular weight of 288.30 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4,5-dimethoxy-2-(3-nitrophenyl)phenyl]methanamine is sourced from PubChem (CID 61385627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).