5-morpholin-4-yl-2-nitro-N-(1-phenylethyl)aniline

C18H21N3O3 — CID 2901908

IUPAC5-morpholin-4-yl-2-nitro-N-(1-phenylethyl)aniline
SMILESCC(Nc1cc(N2CCOCC2)ccc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C18H21N3O3/c1-14(15-5-3-2-4-6-15)19-17-13-16(7-8-18(17)21(22)23)20-9-11-24-12-10-20/h2-8,13-14,19H,9-12H2,1H3
InChIKeyJNJQPGQRNYZXRG-UHFFFAOYSA-N
MW327.38 g/mol
LogP3.60
Rot. Bonds5

About 5-morpholin-4-yl-2-nitro-N-(1-phenylethyl)aniline

5-morpholin-4-yl-2-nitro-N-(1-phenylethyl)aniline (PubChem CID 2901908) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is 5-morpholin-4-yl-2-nitro-N-(1-phenylethyl)aniline.

Molecular Properties

Compound Name5-morpholin-4-yl-2-nitro-N-(1-phenylethyl)aniline
PubChem CID2901908
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name5-morpholin-4-yl-2-nitro-N-(1-phenylethyl)aniline
SMILESCC(Nc1cc(N2CCOCC2)ccc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C18H21N3O3/c1-14(15-5-3-2-4-6-15)19-17-13-16(7-8-18(17)21(22)23)20-9-11-24-12-10-20/h2-8,13-14,19H,9-12H2,1H3
InChIKeyJNJQPGQRNYZXRG-UHFFFAOYSA-N
XLogP3.60
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 53.60
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'}

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Frequently Asked Questions

What is the IUPAC name of 5-morpholin-4-yl-2-nitro-N-(1-phenylethyl)aniline?
The IUPAC name of 5-morpholin-4-yl-2-nitro-N-(1-phenylethyl)aniline (CID 2901908) is 5-morpholin-4-yl-2-nitro-N-(1-phenylethyl)aniline.
What is the SMILES notation for 5-morpholin-4-yl-2-nitro-N-(1-phenylethyl)aniline?
The canonical SMILES for 5-morpholin-4-yl-2-nitro-N-(1-phenylethyl)aniline is CC(Nc1cc(N2CCOCC2)ccc1[N+](=O)[O-])c1ccccc1.
What is the InChIKey of 5-morpholin-4-yl-2-nitro-N-(1-phenylethyl)aniline?
The InChIKey is JNJQPGQRNYZXRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-14(15-5-3-2-4-6-15)19-17-13-16(7-8-18(17)21(22)23)20-9-11-24-12-10-20/h2-8,13-14,19H,9-12H2,1H3.
What are the key properties of 5-morpholin-4-yl-2-nitro-N-(1-phenylethyl)aniline?
5-morpholin-4-yl-2-nitro-N-(1-phenylethyl)aniline has a molecular weight of 327.38 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-morpholin-4-yl-2-nitro-N-(1-phenylethyl)aniline is sourced from PubChem (CID 2901908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).