4-(3,6-dibutoxy-2-nitrophenyl)morpholine

C18H28N2O5 — CID 14047752

IUPAC4-(3,6-dibutoxy-2-nitrophenyl)morpholine
SMILESCCCCOc1ccc(OCCCC)c([N+](=O)[O-])c1N1CCOCC1
InChIInChI=1S/C18H28N2O5/c1-3-5-11-24-15-7-8-16(25-12-6-4-2)18(20(21)22)17(15)19-9-13-23-14-10-19/h7-8H,3-6,9-14H2,1-2H3
InChIKeyUOWPHXNFMOLBIY-UHFFFAOYSA-N
MW352.43 g/mol
LogP3.79
Rot. Bonds10

About 4-(3,6-dibutoxy-2-nitrophenyl)morpholine

4-(3,6-dibutoxy-2-nitrophenyl)morpholine (PubChem CID 14047752) has the molecular formula C18H28N2O5 and a molecular weight of 352.43 g/mol. Its IUPAC name is 4-(3,6-dibutoxy-2-nitrophenyl)morpholine.

Molecular Properties

Compound Name4-(3,6-dibutoxy-2-nitrophenyl)morpholine
PubChem CID14047752
Molecular FormulaC18H28N2O5
Molecular Weight352.43 g/mol
Exact Mass352.20
IUPAC Name4-(3,6-dibutoxy-2-nitrophenyl)morpholine
SMILESCCCCOc1ccc(OCCCC)c([N+](=O)[O-])c1N1CCOCC1
InChIInChI=1S/C18H28N2O5/c1-3-5-11-24-15-7-8-16(25-12-6-4-2)18(20(21)22)17(15)19-9-13-23-14-10-19/h7-8H,3-6,9-14H2,1-2H3
InChIKeyUOWPHXNFMOLBIY-UHFFFAOYSA-N
XLogP3.79
TPSA74.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-butoxy-5-morpholin-4-ylbenzoic acid
CID 70668670
2-nitro-1,3-dioctoxybenzene
CID 537243
1-[(E)-2-(3-butoxy-2-nitrophenyl)ethenyl]pyrrolidine
CID 87170656
2-butoxy-5-methyl-4-morpholin-4-ylbenzonitrile
CID 59960010
2,5-dibutoxy-4-morpholin-4-ylaniline sulfate
CID 6366686
N-butyl-N-methyl-6-morpholin-4-yl-5-nitropyrimidin-4-amine
CID 23489511
1-fluoro-2-nitro-3-octoxybenzene
CID 63504973
2,5-dibutoxy-4-morpholin-4-ylaniline;sulfuric acid
CID 3025701
(4-butoxy-3-ethoxyphenyl)-morpholin-4-ylmethanone
CID 112762921
4-[3-(2-nitrophenoxy)propyl]morpholine
CID 2232477
2,3,6,7,10,11-hexabutoxy-1,5,9-trinitrotriphenylene
CID 100951753
3-nitro-4-pentoxypyridin-2-amine
CID 67636767

Frequently Asked Questions

What is the IUPAC name of 4-(3,6-dibutoxy-2-nitrophenyl)morpholine?
The IUPAC name of 4-(3,6-dibutoxy-2-nitrophenyl)morpholine (CID 14047752) is 4-(3,6-dibutoxy-2-nitrophenyl)morpholine.
What is the SMILES notation for 4-(3,6-dibutoxy-2-nitrophenyl)morpholine?
The canonical SMILES for 4-(3,6-dibutoxy-2-nitrophenyl)morpholine is CCCCOc1ccc(OCCCC)c([N+](=O)[O-])c1N1CCOCC1.
What is the InChIKey of 4-(3,6-dibutoxy-2-nitrophenyl)morpholine?
The InChIKey is UOWPHXNFMOLBIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O5/c1-3-5-11-24-15-7-8-16(25-12-6-4-2)18(20(21)22)17(15)19-9-13-23-14-10-19/h7-8H,3-6,9-14H2,1-2H3.
What are the key properties of 4-(3,6-dibutoxy-2-nitrophenyl)morpholine?
4-(3,6-dibutoxy-2-nitrophenyl)morpholine has a molecular weight of 352.43 g/mol, XLogP of 3.79, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,6-dibutoxy-2-nitrophenyl)morpholine is sourced from PubChem (CID 14047752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).