4-(3-morpholin-4-ylpropoxy)-2-nitroaniline

C13H19N3O4 — CID 142691529

IUPAC4-(3-morpholin-4-ylpropoxy)-2-nitroaniline
SMILESNc1ccc(OCCCN2CCOCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O4/c14-12-3-2-11(10-13(12)16(17)18)20-7-1-4-15-5-8-19-9-6-15/h2-3,10H,1,4-9,14H2
InChIKeyNISPUYXXIBETEV-UHFFFAOYSA-N
MW281.31 g/mol
LogP1.28
Rot. Bonds6

About 4-(3-morpholin-4-ylpropoxy)-2-nitroaniline

4-(3-morpholin-4-ylpropoxy)-2-nitroaniline (PubChem CID 142691529) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is 4-(3-morpholin-4-ylpropoxy)-2-nitroaniline.

Molecular Properties

Compound Name4-(3-morpholin-4-ylpropoxy)-2-nitroaniline
PubChem CID142691529
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Name4-(3-morpholin-4-ylpropoxy)-2-nitroaniline
SMILESNc1ccc(OCCCN2CCOCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O4/c14-12-3-2-11(10-13(12)16(17)18)20-7-1-4-15-5-8-19-9-6-15/h2-3,10H,1,4-9,14H2
InChIKeyNISPUYXXIBETEV-UHFFFAOYSA-N
XLogP1.28
TPSA90.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-5-(3-morpholin-4-ylpropoxy)aniline;4-[3-(4-methyl-3-nitrophenoxy)propyl]morpholine
CID 159360431
4-[3-(2-nitrophenoxy)propyl]morpholine
CID 2232477
4-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethoxy]-2-nitroaniline
CID 11268901
4-bromo-5-(2-morpholin-4-ylethoxy)-2-nitroaniline
CID 168991995
4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethoxy]-2-nitroaniline
CID 11440188
ethane;1-[3-(3-methyl-4-nitrophenoxy)propyl]pyrrolidine
CID 142047773
7-(3-morpholin-4-ylpropoxy)-6-nitroquinazolin-4-amine
CID 141038732
1-[3-(4-nitrophenoxy)propyl]pyrrolidine
CID 2232563
2-(3-morpholin-4-ylpropoxy)-6-nitrobenzoic acid
CID 175238425
4-[3-(4-methoxyphenoxy)propyl]morpholine
CID 2053845
1-[3-(3-methyl-4-nitrophenoxy)propyl]piperazine
CID 2195581
2-nitro-4-[2-[(2S)-oxan-2-yl]oxyethoxy]aniline
CID 125143099

Frequently Asked Questions

What is the IUPAC name of 4-(3-morpholin-4-ylpropoxy)-2-nitroaniline?
The IUPAC name of 4-(3-morpholin-4-ylpropoxy)-2-nitroaniline (CID 142691529) is 4-(3-morpholin-4-ylpropoxy)-2-nitroaniline.
What is the SMILES notation for 4-(3-morpholin-4-ylpropoxy)-2-nitroaniline?
The canonical SMILES for 4-(3-morpholin-4-ylpropoxy)-2-nitroaniline is Nc1ccc(OCCCN2CCOCC2)cc1[N+](=O)[O-].
What is the InChIKey of 4-(3-morpholin-4-ylpropoxy)-2-nitroaniline?
The InChIKey is NISPUYXXIBETEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c14-12-3-2-11(10-13(12)16(17)18)20-7-1-4-15-5-8-19-9-6-15/h2-3,10H,1,4-9,14H2.
What are the key properties of 4-(3-morpholin-4-ylpropoxy)-2-nitroaniline?
4-(3-morpholin-4-ylpropoxy)-2-nitroaniline has a molecular weight of 281.31 g/mol, XLogP of 1.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-morpholin-4-ylpropoxy)-2-nitroaniline is sourced from PubChem (CID 142691529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).