N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-2-nitroaniline

C16H18N2O4 — CID 9182584

IUPACN-[(2,3-dimethoxyphenyl)methyl]-N-methyl-2-nitroaniline
SMILESCOc1cccc(CN(C)c2ccccc2[N+](=O)[O-])c1OC
InChIInChI=1S/C16H18N2O4/c1-17(13-8-4-5-9-14(13)18(19)20)11-12-7-6-10-15(21-2)16(12)22-3/h4-10H,11H2,1-3H3
InChIKeyBFCZPQRCYDYDEI-UHFFFAOYSA-N
MW302.33 g/mol
LogP3.25
Rot. Bonds6

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

N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-2-nitroaniline (PubChem CID 9182584) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-2-nitroaniline.

Molecular Properties

Compound NameN-[(2,3-dimethoxyphenyl)methyl]-N-methyl-2-nitroaniline
PubChem CID9182584
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC NameN-[(2,3-dimethoxyphenyl)methyl]-N-methyl-2-nitroaniline
SMILESCOc1cccc(CN(C)c2ccccc2[N+](=O)[O-])c1OC
InChIInChI=1S/C16H18N2O4/c1-17(13-8-4-5-9-14(13)18(19)20)11-12-7-6-10-15(21-2)16(12)22-3/h4-10H,11H2,1-3H3
InChIKeyBFCZPQRCYDYDEI-UHFFFAOYSA-N
XLogP3.25
TPSA64.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 53.25
H-Bond Donors ≤ 50
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

N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
CID 4822752
N-(4-chloro-2-nitrophenyl)-2-[(2,3-dimethoxyphenyl)methyl-methylamino]acetamide
CID 4880362
dimethyl 2-[[2-[(2,3-dimethoxyphenyl)methyl-methylamino]phenyl]methylidene]propanedioate
CID 135078775
2-[(2,3-dimethoxyphenyl)methyl-methylamino]-N-(2-methoxy-4-nitrophenyl)acetamide
CID 9196683
2-[methyl-[(2-nitrophenyl)methyl]amino]benzonitrile
CID 112727031
carboxy-[(2-methoxy-3-nitrophenyl)methyl]carbamic acid
CID 22443001
7-[(2-methoxyphenyl)methyl-methylamino]-6-nitro-3H-quinazolin-4-one
CID 135562754
N-[[3-(dimethylamino)phenyl]methyl]-N-methyl-2-nitroaniline
CID 133385896
N,N-bis(methoxymethyl)-2-nitroaniline
CID 142764651
4-[(2-ethoxyphenyl)methyl-methylamino]-N-methyl-3-nitrobenzenesulfonamide
CID 87015782
N-[(2,3-dimethoxyphenyl)methyl]-N-methylbutan-1-amine
CID 2845586
2-[[(2,3-dimethoxyphenyl)methyl-methylamino]methyl]benzonitrile
CID 27099090

Frequently Asked Questions

What is the IUPAC name of N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-2-nitroaniline?
The IUPAC name of N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-2-nitroaniline (CID 9182584) is N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-2-nitroaniline.
What is the SMILES notation for N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-2-nitroaniline?
The canonical SMILES for N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-2-nitroaniline is COc1cccc(CN(C)c2ccccc2[N+](=O)[O-])c1OC.
What is the InChIKey of N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-2-nitroaniline?
The InChIKey is BFCZPQRCYDYDEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-17(13-8-4-5-9-14(13)18(19)20)11-12-7-6-10-15(21-2)16(12)22-3/h4-10H,11H2,1-3H3.
What are the key properties of N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-2-nitroaniline?
N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-2-nitroaniline has a molecular weight of 302.33 g/mol, XLogP of 3.25, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-2-nitroaniline is sourced from PubChem (CID 9182584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).