N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2,4-dinitroaniline

C16H17N3O6 — CID 9182298

IUPACN-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2,4-dinitroaniline
SMILESCOc1ccc(CN(C)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1OC
InChIInChI=1S/C16H17N3O6/c1-17(10-11-4-7-15(24-2)16(8-11)25-3)13-6-5-12(18(20)21)9-14(13)19(22)23/h4-9H,10H2,1-3H3
InChIKeyLIPHOKDEDRIIID-UHFFFAOYSA-N
MW347.33 g/mol
LogP3.16
Rot. Bonds7

About N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2,4-dinitroaniline

N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2,4-dinitroaniline (PubChem CID 9182298) has the molecular formula C16H17N3O6 and a molecular weight of 347.33 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2,4-dinitroaniline.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2,4-dinitroaniline
PubChem CID9182298
Molecular FormulaC16H17N3O6
Molecular Weight347.33 g/mol
Exact Mass347.11
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2,4-dinitroaniline
SMILESCOc1ccc(CN(C)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1OC
InChIInChI=1S/C16H17N3O6/c1-17(10-11-4-7-15(24-2)16(8-11)25-3)13-6-5-12(18(20)21)9-14(13)19(22)23/h4-9H,10H2,1-3H3
InChIKeyLIPHOKDEDRIIID-UHFFFAOYSA-N
XLogP3.16
TPSA107.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.33
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

4-[(3,4-dimethoxyphenyl)methyl-methylamino]-3-nitro-N-propan-2-ylbenzamide
CID 46682288
2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]-5-nitrobenzonitrile
CID 9113305
1-[4-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]-3-nitrophenyl]ethanone
CID 9113301
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N-methyl-4-methylsulfonyl-2-nitroaniline
CID 7922950
2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-5-nitrobenzonitrile
CID 3441318
N-methyl-4-[(N-methyl-2,4-dinitroanilino)methyl]benzamide
CID 26448032
2-(3,4-dimethoxyphenyl)-N-methyl-N-[(4-nitrophenyl)methyl]ethanamine
CID 2842584
2-(N-methyl-2,4-dinitroanilino)acetate
CID 7099160
4-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-nitrobenzamide
CID 4663817
N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-4-nitroaniline
CID 31920907
N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 31920923
N-cyclopropyl-4-[(N-methyl-2,4-dinitroanilino)methyl]benzamide
CID 38006514

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2,4-dinitroaniline?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2,4-dinitroaniline (CID 9182298) is N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2,4-dinitroaniline.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2,4-dinitroaniline?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2,4-dinitroaniline is COc1ccc(CN(C)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2,4-dinitroaniline?
The InChIKey is LIPHOKDEDRIIID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O6/c1-17(10-11-4-7-15(24-2)16(8-11)25-3)13-6-5-12(18(20)21)9-14(13)19(22)23/h4-9H,10H2,1-3H3.
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2,4-dinitroaniline?
N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2,4-dinitroaniline has a molecular weight of 347.33 g/mol, XLogP of 3.16, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2,4-dinitroaniline is sourced from PubChem (CID 9182298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).