4-chloro-N-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methyl]aniline

C20H16ClN3O6 — CID 126187480

IUPAC4-chloro-N-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methyl]aniline
SMILESCOc1cc(CNc2ccc(Cl)cc2)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C20H16ClN3O6/c1-29-20-10-13(12-22-15-5-3-14(21)4-6-15)2-8-19(20)30-18-9-7-16(23(25)26)11-17(18)24(27)28/h2-11,22H,12H2,1H3
InChIKeyZDUNOPCBGKZHTN-UHFFFAOYSA-N
MW429.82 g/mol
LogP5.57
Rot. Bonds8

About 4-chloro-N-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methyl]aniline

4-chloro-N-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methyl]aniline (PubChem CID 126187480) has the molecular formula C20H16ClN3O6 and a molecular weight of 429.82 g/mol. Its IUPAC name is 4-chloro-N-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methyl]aniline.

Molecular Properties

Compound Name4-chloro-N-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methyl]aniline
PubChem CID126187480
Molecular FormulaC20H16ClN3O6
Molecular Weight429.82 g/mol
Exact Mass429.07
IUPAC Name4-chloro-N-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methyl]aniline
SMILESCOc1cc(CNc2ccc(Cl)cc2)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C20H16ClN3O6/c1-29-20-10-13(12-22-15-5-3-14(21)4-6-15)2-8-19(20)30-18-9-7-16(23(25)26)11-17(18)24(27)28/h2-11,22H,12H2,1H3
InChIKeyZDUNOPCBGKZHTN-UHFFFAOYSA-N
XLogP5.57
TPSA116.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.82
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

4-ethyl-N-[(4-methoxy-3-nitrophenyl)methyl]aniline
CID 29053395
4-chloro-N-[(2,4-dinitrophenyl)methyl]aniline
CID 66221122
N-[(4-butoxy-3-methoxyphenyl)methyl]-2,4-dinitroaniline
CID 46762297
(5E)-3-[(4-chlorophenyl)methyl]-5-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 124663633
3,4-dimethoxy-N-[(3-nitrophenyl)methyl]aniline
CID 28575174
N-[(3-chloro-4-fluorophenyl)methyl]-3-methoxy-4-nitroaniline
CID 63670149
N-[[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-chloroaniline
CID 126184947
4-ethoxy-N-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline
CID 126121890
4-[(4-chlorophenyl)methoxy]-N-[(4-chlorophenyl)methyl]-3-nitroaniline
CID 134090018
3-chloro-N-[(4-methoxy-3-methylphenyl)methyl]-4-nitroaniline
CID 82865308
N-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]aniline
CID 169383316
N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-2,4-dinitroaniline
CID 54776512

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methyl]aniline?
The IUPAC name of 4-chloro-N-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methyl]aniline (CID 126187480) is 4-chloro-N-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methyl]aniline.
What is the SMILES notation for 4-chloro-N-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methyl]aniline?
The canonical SMILES for 4-chloro-N-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methyl]aniline is COc1cc(CNc2ccc(Cl)cc2)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 4-chloro-N-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methyl]aniline?
The InChIKey is ZDUNOPCBGKZHTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O6/c1-29-20-10-13(12-22-15-5-3-14(21)4-6-15)2-8-19(20)30-18-9-7-16(23(25)26)11-17(18)24(27)28/h2-11,22H,12H2,1H3.
What are the key properties of 4-chloro-N-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methyl]aniline?
4-chloro-N-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methyl]aniline has a molecular weight of 429.82 g/mol, XLogP of 5.57, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methyl]aniline is sourced from PubChem (CID 126187480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).