N-benzyl-5-morpholin-4-yl-2-nitroaniline

C17H19N3O3 — CID 2866649

IUPACN-benzyl-5-morpholin-4-yl-2-nitroaniline
SMILESO=[N+]([O-])c1ccc(N2CCOCC2)cc1NCc1ccccc1
InChIInChI=1S/C17H19N3O3/c21-20(22)17-7-6-15(19-8-10-23-11-9-19)12-16(17)18-13-14-4-2-1-3-5-14/h1-7,12,18H,8-11,13H2
InChIKeyQSMANPQWMAPYKO-UHFFFAOYSA-N
MW313.36 g/mol
LogP3.04
Rot. Bonds5

About N-benzyl-5-morpholin-4-yl-2-nitroaniline

N-benzyl-5-morpholin-4-yl-2-nitroaniline (PubChem CID 2866649) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is N-benzyl-5-morpholin-4-yl-2-nitroaniline.

Molecular Properties

Compound NameN-benzyl-5-morpholin-4-yl-2-nitroaniline
PubChem CID2866649
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC NameN-benzyl-5-morpholin-4-yl-2-nitroaniline
SMILESO=[N+]([O-])c1ccc(N2CCOCC2)cc1NCc1ccccc1
InChIInChI=1S/C17H19N3O3/c21-20(22)17-7-6-15(19-8-10-23-11-9-19)12-16(17)18-13-14-4-2-1-3-5-14/h1-7,12,18H,8-11,13H2
InChIKeyQSMANPQWMAPYKO-UHFFFAOYSA-N
XLogP3.04
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-benzyl-5-morpholin-4-yl-2-nitroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-morpholin-4-yl-2-nitroaniline?
The IUPAC name of N-benzyl-5-morpholin-4-yl-2-nitroaniline (CID 2866649) is N-benzyl-5-morpholin-4-yl-2-nitroaniline.
What is the SMILES notation for N-benzyl-5-morpholin-4-yl-2-nitroaniline?
The canonical SMILES for N-benzyl-5-morpholin-4-yl-2-nitroaniline is O=[N+]([O-])c1ccc(N2CCOCC2)cc1NCc1ccccc1.
What is the InChIKey of N-benzyl-5-morpholin-4-yl-2-nitroaniline?
The InChIKey is QSMANPQWMAPYKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3/c21-20(22)17-7-6-15(19-8-10-23-11-9-19)12-16(17)18-13-14-4-2-1-3-5-14/h1-7,12,18H,8-11,13H2.
What are the key properties of N-benzyl-5-morpholin-4-yl-2-nitroaniline?
N-benzyl-5-morpholin-4-yl-2-nitroaniline has a molecular weight of 313.36 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-morpholin-4-yl-2-nitroaniline is sourced from PubChem (CID 2866649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).