5-morpholin-4-yl-2-nitro-N-(oxolan-2-ylmethyl)aniline

C15H21N3O4 — CID 2917015

IUPAC5-morpholin-4-yl-2-nitro-N-(oxolan-2-ylmethyl)aniline
SMILESO=[N+]([O-])c1ccc(N2CCOCC2)cc1NCC1CCCO1
InChIInChI=1S/C15H21N3O4/c19-18(20)15-4-3-12(17-5-8-21-9-6-17)10-14(15)16-11-13-2-1-7-22-13/h3-4,10,13,16H,1-2,5-9,11H2
InChIKeyZWQHTYKGWZXPCY-UHFFFAOYSA-N
MW307.35 g/mol
LogP2.02
Rot. Bonds5

About 5-morpholin-4-yl-2-nitro-N-(oxolan-2-ylmethyl)aniline

5-morpholin-4-yl-2-nitro-N-(oxolan-2-ylmethyl)aniline (PubChem CID 2917015) has the molecular formula C15H21N3O4 and a molecular weight of 307.35 g/mol. Its IUPAC name is 5-morpholin-4-yl-2-nitro-N-(oxolan-2-ylmethyl)aniline.

Molecular Properties

Compound Name5-morpholin-4-yl-2-nitro-N-(oxolan-2-ylmethyl)aniline
PubChem CID2917015
Molecular FormulaC15H21N3O4
Molecular Weight307.35 g/mol
Exact Mass307.15
IUPAC Name5-morpholin-4-yl-2-nitro-N-(oxolan-2-ylmethyl)aniline
SMILESO=[N+]([O-])c1ccc(N2CCOCC2)cc1NCC1CCCO1
InChIInChI=1S/C15H21N3O4/c19-18(20)15-4-3-12(17-5-8-21-9-6-17)10-14(15)16-11-13-2-1-7-22-13/h3-4,10,13,16H,1-2,5-9,11H2
InChIKeyZWQHTYKGWZXPCY-UHFFFAOYSA-N
XLogP2.02
TPSA76.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(oxolan-2-ylmethyl)aniline?
The IUPAC name of 5-morpholin-4-yl-2-nitro-N-(oxolan-2-ylmethyl)aniline (CID 2917015) is 5-morpholin-4-yl-2-nitro-N-(oxolan-2-ylmethyl)aniline.
What is the SMILES notation for 5-morpholin-4-yl-2-nitro-N-(oxolan-2-ylmethyl)aniline?
The canonical SMILES for 5-morpholin-4-yl-2-nitro-N-(oxolan-2-ylmethyl)aniline is O=[N+]([O-])c1ccc(N2CCOCC2)cc1NCC1CCCO1.
What is the InChIKey of 5-morpholin-4-yl-2-nitro-N-(oxolan-2-ylmethyl)aniline?
The InChIKey is ZWQHTYKGWZXPCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O4/c19-18(20)15-4-3-12(17-5-8-21-9-6-17)10-14(15)16-11-13-2-1-7-22-13/h3-4,10,13,16H,1-2,5-9,11H2.
What are the key properties of 5-morpholin-4-yl-2-nitro-N-(oxolan-2-ylmethyl)aniline?
5-morpholin-4-yl-2-nitro-N-(oxolan-2-ylmethyl)aniline has a molecular weight of 307.35 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-morpholin-4-yl-2-nitro-N-(oxolan-2-ylmethyl)aniline is sourced from PubChem (CID 2917015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).