N-[(2-ethylphenyl)methyl]-2-(methoxymethyl)-4-nitroaniline

C17H20N2O3 — CID 133340690

IUPACN-[(2-ethylphenyl)methyl]-2-(methoxymethyl)-4-nitroaniline
SMILESCCc1ccccc1CNc1ccc([N+](=O)[O-])cc1COC
InChIInChI=1S/C17H20N2O3/c1-3-13-6-4-5-7-14(13)11-18-17-9-8-16(19(20)21)10-15(17)12-22-2/h4-10,18H,3,11-12H2,1-2H3
InChIKeyRBBQTRBDMHXBAD-UHFFFAOYSA-N
MW300.36 g/mol
LogP3.92
Rot. Bonds7

About N-[(2-ethylphenyl)methyl]-2-(methoxymethyl)-4-nitroaniline

N-[(2-ethylphenyl)methyl]-2-(methoxymethyl)-4-nitroaniline (PubChem CID 133340690) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is N-[(2-ethylphenyl)methyl]-2-(methoxymethyl)-4-nitroaniline.

Molecular Properties

Compound NameN-[(2-ethylphenyl)methyl]-2-(methoxymethyl)-4-nitroaniline
PubChem CID133340690
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC NameN-[(2-ethylphenyl)methyl]-2-(methoxymethyl)-4-nitroaniline
SMILESCCc1ccccc1CNc1ccc([N+](=O)[O-])cc1COC
InChIInChI=1S/C17H20N2O3/c1-3-13-6-4-5-7-14(13)11-18-17-9-8-16(19(20)21)10-15(17)12-22-2/h4-10,18H,3,11-12H2,1-2H3
InChIKeyRBBQTRBDMHXBAD-UHFFFAOYSA-N
XLogP3.92
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-ethylphenyl)methyl]-2-methoxy-4-nitroaniline
CID 62391071
N-[(2-ethylphenyl)methyl]-2-methoxy-5-nitroaniline
CID 62391579
N-[[2-(methoxymethyl)-4-nitrophenyl]methyl]aniline
CID 66836115
2-(methoxymethyl)-N-[[2-(3-methylpyrazol-1-yl)phenyl]methyl]-4-nitroaniline
CID 133375365
2-chloro-N-[(2-ethylphenyl)methyl]-5-nitroaniline
CID 63444733
2-(methoxymethyl)-N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-4-nitroaniline
CID 133464035
N-[(2-chloro-5-nitrophenyl)methyl]-2-ethylaniline
CID 43462286
N-[(2-bromo-4-nitrophenyl)methyl]-2-ethylaniline
CID 60792155
2-(methoxymethyl)-4-nitro-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]aniline
CID 133331294
2-(methoxymethyl)-N-(2-methyl-2-methylsulfanylpropyl)-4-nitroaniline
CID 133341357
N-[2-(methoxymethyl)-4-nitrophenyl]benzenesulfonamide
CID 122158378
4-[[2-(methoxymethyl)phenyl]methylamino]-3-nitrobenzonitrile
CID 34002817

Frequently Asked Questions

What is the IUPAC name of N-[(2-ethylphenyl)methyl]-2-(methoxymethyl)-4-nitroaniline?
The IUPAC name of N-[(2-ethylphenyl)methyl]-2-(methoxymethyl)-4-nitroaniline (CID 133340690) is N-[(2-ethylphenyl)methyl]-2-(methoxymethyl)-4-nitroaniline.
What is the SMILES notation for N-[(2-ethylphenyl)methyl]-2-(methoxymethyl)-4-nitroaniline?
The canonical SMILES for N-[(2-ethylphenyl)methyl]-2-(methoxymethyl)-4-nitroaniline is CCc1ccccc1CNc1ccc([N+](=O)[O-])cc1COC.
What is the InChIKey of N-[(2-ethylphenyl)methyl]-2-(methoxymethyl)-4-nitroaniline?
The InChIKey is RBBQTRBDMHXBAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3/c1-3-13-6-4-5-7-14(13)11-18-17-9-8-16(19(20)21)10-15(17)12-22-2/h4-10,18H,3,11-12H2,1-2H3.
What are the key properties of N-[(2-ethylphenyl)methyl]-2-(methoxymethyl)-4-nitroaniline?
N-[(2-ethylphenyl)methyl]-2-(methoxymethyl)-4-nitroaniline has a molecular weight of 300.36 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-ethylphenyl)methyl]-2-(methoxymethyl)-4-nitroaniline is sourced from PubChem (CID 133340690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).