2-methyl-5-(3-morpholin-4-ylpropoxy)aniline;4-[3-(4-methyl-3-nitrophenoxy)propyl]morpholine

C28H42N4O6 — CID 159360431

IUPAC2-methyl-5-(3-morpholin-4-ylpropoxy)aniline;4-[3-(4-methyl-3-nitrophenoxy)propyl]morpholine
SMILESCc1ccc(OCCCN2CCOCC2)cc1N.Cc1ccc(OCCCN2CCOCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H20N2O4.C14H22N2O2/c1-12-3-4-13(11-14(12)16(17)18)20-8-2-5-15-6-9-19-10-7-15;1-12-3-4-13(11-14(12)15)18-8-2-5-16-6-9-17-10-7-16/h3-4,11H,2,5-10H2,1H3;3-4,11H,2,5-10,15H2,1H3
InChIKeyLILUZUMGXDWXGH-UHFFFAOYSA-N
MW530.67 g/mol
LogP3.68
Rot. Bonds11

About 2-methyl-5-(3-morpholin-4-ylpropoxy)aniline;4-[3-(4-methyl-3-nitrophenoxy)propyl]morpholine

2-methyl-5-(3-morpholin-4-ylpropoxy)aniline;4-[3-(4-methyl-3-nitrophenoxy)propyl]morpholine (PubChem CID 159360431) has the molecular formula C28H42N4O6 and a molecular weight of 530.67 g/mol. Its IUPAC name is 2-methyl-5-(3-morpholin-4-ylpropoxy)aniline;4-[3-(4-methyl-3-nitrophenoxy)propyl]morpholine.

Molecular Properties

Compound Name2-methyl-5-(3-morpholin-4-ylpropoxy)aniline;4-[3-(4-methyl-3-nitrophenoxy)propyl]morpholine
PubChem CID159360431
Molecular FormulaC28H42N4O6
Molecular Weight530.67 g/mol
Exact Mass530.31
IUPAC Name2-methyl-5-(3-morpholin-4-ylpropoxy)aniline;4-[3-(4-methyl-3-nitrophenoxy)propyl]morpholine
SMILESCc1ccc(OCCCN2CCOCC2)cc1N.Cc1ccc(OCCCN2CCOCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H20N2O4.C14H22N2O2/c1-12-3-4-13(11-14(12)16(17)18)20-8-2-5-15-6-9-19-10-7-15;1-12-3-4-13(11-14(12)15)18-8-2-5-16-6-9-17-10-7-16/h3-4,11H,2,5-10H2,1H3;3-4,11H,2,5-10,15H2,1H3
InChIKeyLILUZUMGXDWXGH-UHFFFAOYSA-N
XLogP3.68
TPSA112.56 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.67
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

4-(3-morpholin-4-ylpropoxy)-2-nitroaniline
CID 142691529
ethane;1-[3-(3-methyl-4-nitrophenoxy)propyl]pyrrolidine
CID 142047773
1-[3-(3-methyl-4-nitrophenoxy)propyl]piperazine
CID 2195581
1-[4-(3-methyl-4-nitrophenoxy)butyl]pyrrolidine
CID 2299903
4-[3-(2-nitrophenoxy)propyl]morpholine
CID 2232477
4-[3-(4-methoxyphenoxy)propyl]morpholine
CID 2053845
2-methyl-5-(2-morpholin-4-ylethoxy)benzoic acid
CID 82165954
tert-butyl-dimethyl-[2-(4-methyl-3-nitrophenoxy)ethoxy]silane
CID 69453503
4-methyl-N-(3-morpholin-4-ylpropyl)-5-nitropyridin-2-amine
CID 79173434
3-methyl-4-(3-morpholin-4-ylpropoxy)aniline
CID 171834800
4-methyl-N-(3-morpholin-4-ylpropylcarbamothioyl)-3-nitrobenzamide
CID 18823022
4-bromo-5-(2-morpholin-4-ylethoxy)-2-nitroaniline
CID 168991995

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(3-morpholin-4-ylpropoxy)aniline;4-[3-(4-methyl-3-nitrophenoxy)propyl]morpholine?
The IUPAC name of 2-methyl-5-(3-morpholin-4-ylpropoxy)aniline;4-[3-(4-methyl-3-nitrophenoxy)propyl]morpholine (CID 159360431) is 2-methyl-5-(3-morpholin-4-ylpropoxy)aniline;4-[3-(4-methyl-3-nitrophenoxy)propyl]morpholine.
What is the SMILES notation for 2-methyl-5-(3-morpholin-4-ylpropoxy)aniline;4-[3-(4-methyl-3-nitrophenoxy)propyl]morpholine?
The canonical SMILES for 2-methyl-5-(3-morpholin-4-ylpropoxy)aniline;4-[3-(4-methyl-3-nitrophenoxy)propyl]morpholine is Cc1ccc(OCCCN2CCOCC2)cc1N.Cc1ccc(OCCCN2CCOCC2)cc1[N+](=O)[O-].
What is the InChIKey of 2-methyl-5-(3-morpholin-4-ylpropoxy)aniline;4-[3-(4-methyl-3-nitrophenoxy)propyl]morpholine?
The InChIKey is LILUZUMGXDWXGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4.C14H22N2O2/c1-12-3-4-13(11-14(12)16(17)18)20-8-2-5-15-6-9-19-10-7-15;1-12-3-4-13(11-14(12)15)18-8-2-5-16-6-9-17-10-7-16/h3-4,11H,2,5-10H2,1H3;3-4,11H,2,5-10,15H2,1H3.
What are the key properties of 2-methyl-5-(3-morpholin-4-ylpropoxy)aniline;4-[3-(4-methyl-3-nitrophenoxy)propyl]morpholine?
2-methyl-5-(3-morpholin-4-ylpropoxy)aniline;4-[3-(4-methyl-3-nitrophenoxy)propyl]morpholine has a molecular weight of 530.67 g/mol, XLogP of 3.68, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(3-morpholin-4-ylpropoxy)aniline;4-[3-(4-methyl-3-nitrophenoxy)propyl]morpholine is sourced from PubChem (CID 159360431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).