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

C16H18N2O3 — CID 62391071

IUPACN-[(2-ethylphenyl)methyl]-2-methoxy-4-nitroaniline
SMILESCCc1ccccc1CNc1ccc([N+](=O)[O-])cc1OC
InChIInChI=1S/C16H18N2O3/c1-3-12-6-4-5-7-13(12)11-17-15-9-8-14(18(19)20)10-16(15)21-2/h4-10,17H,3,11H2,1-2H3
InChIKeyMJAUFFAMOLSXLA-UHFFFAOYSA-N
MW286.33 g/mol
LogP3.78
Rot. Bonds6

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

N-[(2-ethylphenyl)methyl]-2-methoxy-4-nitroaniline (PubChem CID 62391071) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is N-[(2-ethylphenyl)methyl]-2-methoxy-4-nitroaniline.

Molecular Properties

Compound NameN-[(2-ethylphenyl)methyl]-2-methoxy-4-nitroaniline
PubChem CID62391071
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC NameN-[(2-ethylphenyl)methyl]-2-methoxy-4-nitroaniline
SMILESCCc1ccccc1CNc1ccc([N+](=O)[O-])cc1OC
InChIInChI=1S/C16H18N2O3/c1-3-12-6-4-5-7-13(12)11-17-15-9-8-14(18(19)20)10-16(15)21-2/h4-10,17H,3,11H2,1-2H3
InChIKeyMJAUFFAMOLSXLA-UHFFFAOYSA-N
XLogP3.78
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 53.78
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-5-nitroaniline
CID 62391579
N-[(2-ethylphenyl)methyl]-2-(methoxymethyl)-4-nitroaniline
CID 133340690
N-[(5-ethylfuran-2-yl)methyl]-2-methoxy-4-nitroaniline
CID 62345097
2-chloro-N-[(2-methoxyphenyl)methyl]-4-nitroaniline
CID 3488251
2-bromo-N-[(2-methoxyphenyl)methyl]-4-nitroaniline
CID 43742233
2-chloro-N-[(2-ethylphenyl)methyl]-5-nitroaniline
CID 63444733
N-[(2-fluorophenyl)methyl]-2-methoxy-5-nitroaniline
CID 792668
N-(furan-2-ylmethyl)-2-methoxy-4-nitroaniline
CID 43720039
2-chloro-N-[(2-methoxyphenyl)methyl]-5-nitroaniline
CID 43718821
N-butyl-2-methoxy-4-nitroaniline
CID 43720101
N-[(2-ethylphenyl)methyl]-2-methoxyaniline
CID 62391032
1-[(2-ethylphenoxy)methyl]-3-(2-methoxy-4-nitrophenyl)urea
CID 108893258

Frequently Asked Questions

What is the IUPAC name of N-[(2-ethylphenyl)methyl]-2-methoxy-4-nitroaniline?
The IUPAC name of N-[(2-ethylphenyl)methyl]-2-methoxy-4-nitroaniline (CID 62391071) is N-[(2-ethylphenyl)methyl]-2-methoxy-4-nitroaniline.
What is the SMILES notation for N-[(2-ethylphenyl)methyl]-2-methoxy-4-nitroaniline?
The canonical SMILES for N-[(2-ethylphenyl)methyl]-2-methoxy-4-nitroaniline is CCc1ccccc1CNc1ccc([N+](=O)[O-])cc1OC.
What is the InChIKey of N-[(2-ethylphenyl)methyl]-2-methoxy-4-nitroaniline?
The InChIKey is MJAUFFAMOLSXLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-3-12-6-4-5-7-13(12)11-17-15-9-8-14(18(19)20)10-16(15)21-2/h4-10,17H,3,11H2,1-2H3.
What are the key properties of N-[(2-ethylphenyl)methyl]-2-methoxy-4-nitroaniline?
N-[(2-ethylphenyl)methyl]-2-methoxy-4-nitroaniline has a molecular weight of 286.33 g/mol, XLogP of 3.78, 6 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-methoxy-4-nitroaniline is sourced from PubChem (CID 62391071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).