2-methyl-4-nitro-N-[(3,4,5-trimethoxyphenyl)methyl]aniline

C17H20N2O5 — CID 71894202

IUPAC2-methyl-4-nitro-N-[(3,4,5-trimethoxyphenyl)methyl]aniline
SMILESCOc1cc(CNc2ccc([N+](=O)[O-])cc2C)cc(OC)c1OC
InChIInChI=1S/C17H20N2O5/c1-11-7-13(19(20)21)5-6-14(11)18-10-12-8-15(22-2)17(24-4)16(9-12)23-3/h5-9,18H,10H2,1-4H3
InChIKeyQUPXMWGCTUGNFT-UHFFFAOYSA-N
MW332.36 g/mol
LogP3.54
Rot. Bonds7

About 2-methyl-4-nitro-N-[(3,4,5-trimethoxyphenyl)methyl]aniline

2-methyl-4-nitro-N-[(3,4,5-trimethoxyphenyl)methyl]aniline (PubChem CID 71894202) has the molecular formula C17H20N2O5 and a molecular weight of 332.36 g/mol. Its IUPAC name is 2-methyl-4-nitro-N-[(3,4,5-trimethoxyphenyl)methyl]aniline.

Molecular Properties

Compound Name2-methyl-4-nitro-N-[(3,4,5-trimethoxyphenyl)methyl]aniline
PubChem CID71894202
Molecular FormulaC17H20N2O5
Molecular Weight332.36 g/mol
Exact Mass332.14
IUPAC Name2-methyl-4-nitro-N-[(3,4,5-trimethoxyphenyl)methyl]aniline
SMILESCOc1cc(CNc2ccc([N+](=O)[O-])cc2C)cc(OC)c1OC
InChIInChI=1S/C17H20N2O5/c1-11-7-13(19(20)21)5-6-14(11)18-10-12-8-15(22-2)17(24-4)16(9-12)23-3/h5-9,18H,10H2,1-4H3
InChIKeyQUPXMWGCTUGNFT-UHFFFAOYSA-N
XLogP3.54
TPSA82.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 53.54
H-Bond Donors ≤ 51
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

N-[(3,5-dichlorophenyl)methyl]-2-methyl-4-nitroaniline
CID 60789804
N-benzyl-2-methyl-4-nitroaniline
CID 2851650
N-[[4-(aminomethyl)phenyl]methyl]-2-methyl-4-nitroaniline
CID 81089838
N-[(4-bromophenyl)methyl]-2-methyl-4-nitroaniline
CID 2850055
N-[(3,5-dichlorophenyl)methyl]-2-methoxy-4-nitroaniline
CID 60789805
N-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-2,4-dimethylaniline
CID 126141319
N-[(3-bromo-4-methylphenyl)methyl]-2-methoxy-5-nitroaniline
CID 105401254
N-[(4-bromo-3-methylphenyl)methyl]-2-methoxy-4-nitroaniline
CID 66474007
4-fluoro-N-[(2-methoxy-5-nitrophenyl)methyl]-2-methylaniline
CID 43212586
N-[[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-2-methylaniline
CID 126122048
2-methyl-N-[(4-methylsulfanylphenyl)methyl]-4-nitroaniline
CID 2850630
3-fluoro-2-nitro-N-[(3,4,5-trimethoxyphenyl)methyl]aniline
CID 60579307

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-nitro-N-[(3,4,5-trimethoxyphenyl)methyl]aniline?
The IUPAC name of 2-methyl-4-nitro-N-[(3,4,5-trimethoxyphenyl)methyl]aniline (CID 71894202) is 2-methyl-4-nitro-N-[(3,4,5-trimethoxyphenyl)methyl]aniline.
What is the SMILES notation for 2-methyl-4-nitro-N-[(3,4,5-trimethoxyphenyl)methyl]aniline?
The canonical SMILES for 2-methyl-4-nitro-N-[(3,4,5-trimethoxyphenyl)methyl]aniline is COc1cc(CNc2ccc([N+](=O)[O-])cc2C)cc(OC)c1OC.
What is the InChIKey of 2-methyl-4-nitro-N-[(3,4,5-trimethoxyphenyl)methyl]aniline?
The InChIKey is QUPXMWGCTUGNFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O5/c1-11-7-13(19(20)21)5-6-14(11)18-10-12-8-15(22-2)17(24-4)16(9-12)23-3/h5-9,18H,10H2,1-4H3.
What are the key properties of 2-methyl-4-nitro-N-[(3,4,5-trimethoxyphenyl)methyl]aniline?
2-methyl-4-nitro-N-[(3,4,5-trimethoxyphenyl)methyl]aniline has a molecular weight of 332.36 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-nitro-N-[(3,4,5-trimethoxyphenyl)methyl]aniline is sourced from PubChem (CID 71894202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).