N,N-dibenzyl-5-chloro-2-methoxy-4-nitroaniline

C21H19ClN2O3 — CID 4189455

IUPACN,N-dibenzyl-5-chloro-2-methoxy-4-nitroaniline
SMILESCOc1cc([N+](=O)[O-])c(Cl)cc1N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C21H19ClN2O3/c1-27-21-13-19(24(25)26)18(22)12-20(21)23(14-16-8-4-2-5-9-16)15-17-10-6-3-7-11-17/h2-13H,14-15H2,1H3
InChIKeyVYJJJJKRYNUZQD-UHFFFAOYSA-N
MW382.85 g/mol
LogP5.46
Rot. Bonds7

About N,N-dibenzyl-5-chloro-2-methoxy-4-nitroaniline

N,N-dibenzyl-5-chloro-2-methoxy-4-nitroaniline (PubChem CID 4189455) has the molecular formula C21H19ClN2O3 and a molecular weight of 382.85 g/mol. Its IUPAC name is N,N-dibenzyl-5-chloro-2-methoxy-4-nitroaniline.

Molecular Properties

Compound NameN,N-dibenzyl-5-chloro-2-methoxy-4-nitroaniline
PubChem CID4189455
Molecular FormulaC21H19ClN2O3
Molecular Weight382.85 g/mol
Exact Mass382.11
IUPAC NameN,N-dibenzyl-5-chloro-2-methoxy-4-nitroaniline
SMILESCOc1cc([N+](=O)[O-])c(Cl)cc1N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C21H19ClN2O3/c1-27-21-13-19(24(25)26)18(22)12-20(21)23(14-16-8-4-2-5-9-16)15-17-10-6-3-7-11-17/h2-13H,14-15H2,1H3
InChIKeyVYJJJJKRYNUZQD-UHFFFAOYSA-N
XLogP5.46
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.85
LogP ≤ 55.46
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of N,N-dibenzyl-5-chloro-2-methoxy-4-nitroaniline?
The IUPAC name of N,N-dibenzyl-5-chloro-2-methoxy-4-nitroaniline (CID 4189455) is N,N-dibenzyl-5-chloro-2-methoxy-4-nitroaniline.
What is the SMILES notation for N,N-dibenzyl-5-chloro-2-methoxy-4-nitroaniline?
The canonical SMILES for N,N-dibenzyl-5-chloro-2-methoxy-4-nitroaniline is COc1cc([N+](=O)[O-])c(Cl)cc1N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of N,N-dibenzyl-5-chloro-2-methoxy-4-nitroaniline?
The InChIKey is VYJJJJKRYNUZQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O3/c1-27-21-13-19(24(25)26)18(22)12-20(21)23(14-16-8-4-2-5-9-16)15-17-10-6-3-7-11-17/h2-13H,14-15H2,1H3.
What are the key properties of N,N-dibenzyl-5-chloro-2-methoxy-4-nitroaniline?
N,N-dibenzyl-5-chloro-2-methoxy-4-nitroaniline has a molecular weight of 382.85 g/mol, XLogP of 5.46, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibenzyl-5-chloro-2-methoxy-4-nitroaniline is sourced from PubChem (CID 4189455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).