2-methyl-3-nitro-N-[[4-(4-prop-2-enoxyphenoxy)phenyl]methyl]aniline

C23H22N2O4 — CID 18511936

IUPAC2-methyl-3-nitro-N-[[4-(4-prop-2-enoxyphenoxy)phenyl]methyl]aniline
SMILESC=CCOc1ccc(Oc2ccc(CNc3cccc([N+](=O)[O-])c3C)cc2)cc1
InChIInChI=1S/C23H22N2O4/c1-3-15-28-19-11-13-21(14-12-19)29-20-9-7-18(8-10-20)16-24-22-5-4-6-23(17(22)2)25(26)27/h3-14,24H,1,15-16H2,2H3
InChIKeyHCVKQRBXGLXUSV-UHFFFAOYSA-N
MW390.44 g/mol
LogP5.87
Rot. Bonds9

About 2-methyl-3-nitro-N-[[4-(4-prop-2-enoxyphenoxy)phenyl]methyl]aniline

2-methyl-3-nitro-N-[[4-(4-prop-2-enoxyphenoxy)phenyl]methyl]aniline (PubChem CID 18511936) has the molecular formula C23H22N2O4 and a molecular weight of 390.44 g/mol. Its IUPAC name is 2-methyl-3-nitro-N-[[4-(4-prop-2-enoxyphenoxy)phenyl]methyl]aniline.

Molecular Properties

Compound Name2-methyl-3-nitro-N-[[4-(4-prop-2-enoxyphenoxy)phenyl]methyl]aniline
PubChem CID18511936
Molecular FormulaC23H22N2O4
Molecular Weight390.44 g/mol
Exact Mass390.16
IUPAC Name2-methyl-3-nitro-N-[[4-(4-prop-2-enoxyphenoxy)phenyl]methyl]aniline
SMILESC=CCOc1ccc(Oc2ccc(CNc3cccc([N+](=O)[O-])c3C)cc2)cc1
InChIInChI=1S/C23H22N2O4/c1-3-15-28-19-11-13-21(14-12-19)29-20-9-7-18(8-10-20)16-24-22-5-4-6-23(17(22)2)25(26)27/h3-14,24H,1,15-16H2,2H3
InChIKeyHCVKQRBXGLXUSV-UHFFFAOYSA-N
XLogP5.87
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.44
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

N-[[4-[(Z)-3-bromoprop-2-enoxy]phenyl]methyl]-2-methyl-3-nitroaniline
CID 86586226
4-nitro-N-[(4-prop-2-enoxyphenyl)methyl]aniline
CID 43226464
N-ethyl-2-methyl-3-nitroaniline
CID 43425875
3-chloro-2-methyl-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline
CID 126121846
2-methyl-N-[(5-methylfuran-2-yl)methyl]-3-nitroaniline
CID 43719615
N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-methyl-3-nitroaniline
CID 105357813
N-[(2-fluoro-4-methoxyphenyl)methyl]-2-methyl-3-nitroaniline
CID 18512135
2,4-dimethyl-N-[(4-prop-2-enoxyphenyl)methyl]aniline
CID 30053969
[2-[(4-prop-2-enoxyphenyl)methylamino]phenyl]methanol
CID 43743087
N-(2-methyl-3-nitrophenyl)-2-(4-nitrophenoxy)acetamide
CID 2632166
N-benzyl-N-[[4-(4-bromo-3-prop-2-enoxyphenoxy)phenyl]methyl]-2-methyl-3-nitroaniline
CID 18512368
2-methyl-3-nitro-N-(pyrazin-2-ylmethyl)aniline
CID 62763058

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-nitro-N-[[4-(4-prop-2-enoxyphenoxy)phenyl]methyl]aniline?
The IUPAC name of 2-methyl-3-nitro-N-[[4-(4-prop-2-enoxyphenoxy)phenyl]methyl]aniline (CID 18511936) is 2-methyl-3-nitro-N-[[4-(4-prop-2-enoxyphenoxy)phenyl]methyl]aniline.
What is the SMILES notation for 2-methyl-3-nitro-N-[[4-(4-prop-2-enoxyphenoxy)phenyl]methyl]aniline?
The canonical SMILES for 2-methyl-3-nitro-N-[[4-(4-prop-2-enoxyphenoxy)phenyl]methyl]aniline is C=CCOc1ccc(Oc2ccc(CNc3cccc([N+](=O)[O-])c3C)cc2)cc1.
What is the InChIKey of 2-methyl-3-nitro-N-[[4-(4-prop-2-enoxyphenoxy)phenyl]methyl]aniline?
The InChIKey is HCVKQRBXGLXUSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O4/c1-3-15-28-19-11-13-21(14-12-19)29-20-9-7-18(8-10-20)16-24-22-5-4-6-23(17(22)2)25(26)27/h3-14,24H,1,15-16H2,2H3.
What are the key properties of 2-methyl-3-nitro-N-[[4-(4-prop-2-enoxyphenoxy)phenyl]methyl]aniline?
2-methyl-3-nitro-N-[[4-(4-prop-2-enoxyphenoxy)phenyl]methyl]aniline has a molecular weight of 390.44 g/mol, XLogP of 5.87, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-nitro-N-[[4-(4-prop-2-enoxyphenoxy)phenyl]methyl]aniline is sourced from PubChem (CID 18511936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).