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

C17H20N2O5 — CID 60507459

IUPAC3-methyl-4-nitro-N-[(2,3,4-trimethoxyphenyl)methyl]aniline
SMILESCOc1ccc(CNc2ccc([N+](=O)[O-])c(C)c2)c(OC)c1OC
InChIInChI=1S/C17H20N2O5/c1-11-9-13(6-7-14(11)19(20)21)18-10-12-5-8-15(22-2)17(24-4)16(12)23-3/h5-9,18H,10H2,1-4H3
InChIKeyRSOXPINCFDMVOE-UHFFFAOYSA-N
MW332.36 g/mol
LogP3.54
Rot. Bonds7

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

3-methyl-4-nitro-N-[(2,3,4-trimethoxyphenyl)methyl]aniline (PubChem CID 60507459) has the molecular formula C17H20N2O5 and a molecular weight of 332.36 g/mol. Its IUPAC name is 3-methyl-4-nitro-N-[(2,3,4-trimethoxyphenyl)methyl]aniline.

Molecular Properties

Compound Name3-methyl-4-nitro-N-[(2,3,4-trimethoxyphenyl)methyl]aniline
PubChem CID60507459
Molecular FormulaC17H20N2O5
Molecular Weight332.36 g/mol
Exact Mass332.14
IUPAC Name3-methyl-4-nitro-N-[(2,3,4-trimethoxyphenyl)methyl]aniline
SMILESCOc1ccc(CNc2ccc([N+](=O)[O-])c(C)c2)c(OC)c1OC
InChIInChI=1S/C17H20N2O5/c1-11-9-13(6-7-14(11)19(20)21)18-10-12-5-8-15(22-2)17(24-4)16(12)23-3/h5-9,18H,10H2,1-4H3
InChIKeyRSOXPINCFDMVOE-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

3,5-dimethyl-N-[(2,3,4-trimethoxyphenyl)methyl]aniline
CID 775203
3-chloro-N-[(2-methoxy-5-methylphenyl)methyl]-4-nitroaniline
CID 82865332
2-methoxy-5-nitro-N-[(2,3,4-trimethoxyphenyl)methyl]aniline
CID 831553
4-methyl-3-nitro-N-[(2,3,4-trimethoxyphenyl)methyl]benzenesulfonamide
CID 94639523
3-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-4-nitroaniline
CID 54896383
4-bromo-N-[(2-methoxy-5-methylphenyl)methyl]-3-nitroaniline
CID 79753868
4-methyl-2-[(3-methyl-4-nitroanilino)methyl]phenol
CID 63324660
N-[(3-methoxyphenyl)methyl]-3-methyl-4-nitroaniline
CID 47264174
3-chloro-N-[(5-chloro-2-methoxyphenyl)methyl]-4-nitroaniline
CID 82862816
N-[(2,4-dimethoxy-3-methylphenyl)methyl]-3,4-dimethylaniline;oxalic acid
CID 172885008
N-[(6-methoxy-3-pyridinyl)methyl]-3-methyl-4-nitroaniline
CID 47279209
3-chloro-N-[(4-methoxy-3-methylphenyl)methyl]-4-nitroaniline
CID 82865308

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-nitro-N-[(2,3,4-trimethoxyphenyl)methyl]aniline?
The IUPAC name of 3-methyl-4-nitro-N-[(2,3,4-trimethoxyphenyl)methyl]aniline (CID 60507459) is 3-methyl-4-nitro-N-[(2,3,4-trimethoxyphenyl)methyl]aniline.
What is the SMILES notation for 3-methyl-4-nitro-N-[(2,3,4-trimethoxyphenyl)methyl]aniline?
The canonical SMILES for 3-methyl-4-nitro-N-[(2,3,4-trimethoxyphenyl)methyl]aniline is COc1ccc(CNc2ccc([N+](=O)[O-])c(C)c2)c(OC)c1OC.
What is the InChIKey of 3-methyl-4-nitro-N-[(2,3,4-trimethoxyphenyl)methyl]aniline?
The InChIKey is RSOXPINCFDMVOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O5/c1-11-9-13(6-7-14(11)19(20)21)18-10-12-5-8-15(22-2)17(24-4)16(12)23-3/h5-9,18H,10H2,1-4H3.
What are the key properties of 3-methyl-4-nitro-N-[(2,3,4-trimethoxyphenyl)methyl]aniline?
3-methyl-4-nitro-N-[(2,3,4-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 3-methyl-4-nitro-N-[(2,3,4-trimethoxyphenyl)methyl]aniline is sourced from PubChem (CID 60507459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).