ethane;methanol;4-(4-nitrophenyl)morpholine

C17H34N2O4 — CID 177318557

IUPACethane;methanol;4-(4-nitrophenyl)morpholine
SMILESCC.CC.CC.CO.O=[N+]([O-])c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C10H12N2O3.3C2H6.CH4O/c13-12(14)10-3-1-9(2-4-10)11-5-7-15-8-6-11;4*1-2/h1-4H,5-8H2;3*1-2H3;2H,1H3
InChIKeyBUAUHQNRMBDKCF-UHFFFAOYSA-N
MW330.47 g/mol
LogP4.12
Rot. Bonds2

About ethane;methanol;4-(4-nitrophenyl)morpholine

ethane;methanol;4-(4-nitrophenyl)morpholine (PubChem CID 177318557) has the molecular formula C17H34N2O4 and a molecular weight of 330.47 g/mol. Its IUPAC name is ethane;methanol;4-(4-nitrophenyl)morpholine.

Molecular Properties

Compound Nameethane;methanol;4-(4-nitrophenyl)morpholine
PubChem CID177318557
Molecular FormulaC17H34N2O4
Molecular Weight330.47 g/mol
Exact Mass330.25
IUPAC Nameethane;methanol;4-(4-nitrophenyl)morpholine
SMILESCC.CC.CC.CO.O=[N+]([O-])c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C10H12N2O3.3C2H6.CH4O/c13-12(14)10-3-1-9(2-4-10)11-5-7-15-8-6-11;4*1-2/h1-4H,5-8H2;3*1-2H3;2H,1H3
InChIKeyBUAUHQNRMBDKCF-UHFFFAOYSA-N
XLogP4.12
TPSA75.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

1-(4-methylphenyl)-4-(4-nitrophenyl)piperazine
CID 12668784
N-[1-(4-morpholin-4-ylphenyl)ethylideneamino]-4-nitrobenzamide
CID 3959978
2-[methyl-[2-(4-nitroanilino)-2-oxoethyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 55354340
1-(4-morpholin-4-ylphenyl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 4559641
(4-methylpiperazin-1-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 58993930
2-methyl-4-(4-nitrophenyl)morpholine
CID 71113420
N-[(4-morpholin-4-ylphenyl)methylideneamino]-4-nitroaniline
CID 4061939
ethane;2-[1-(4-nitrophenyl)piperidin-4-yl]propan-2-ol
CID 145201437
4-[3-(4-methylpiperazin-1-yl)-5-nitrophenyl]morpholine
CID 69324522
N-methyl-1-(4-nitrophenyl)piperidine-4-carboxamide
CID 47131082
1-(4-morpholin-4-ylphenyl)-3-(4-nitrophenyl)-4-oxoimidazolidine-2-sulfonic acid
CID 174467647
1-[4-(4-nitrophenyl)phenyl]piperidine
CID 22899688

Frequently Asked Questions

What is the IUPAC name of ethane;methanol;4-(4-nitrophenyl)morpholine?
The IUPAC name of ethane;methanol;4-(4-nitrophenyl)morpholine (CID 177318557) is ethane;methanol;4-(4-nitrophenyl)morpholine.
What is the SMILES notation for ethane;methanol;4-(4-nitrophenyl)morpholine?
The canonical SMILES for ethane;methanol;4-(4-nitrophenyl)morpholine is CC.CC.CC.CO.O=[N+]([O-])c1ccc(N2CCOCC2)cc1.
What is the InChIKey of ethane;methanol;4-(4-nitrophenyl)morpholine?
The InChIKey is BUAUHQNRMBDKCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O3.3C2H6.CH4O/c13-12(14)10-3-1-9(2-4-10)11-5-7-15-8-6-11;4*1-2/h1-4H,5-8H2;3*1-2H3;2H,1H3.
What are the key properties of ethane;methanol;4-(4-nitrophenyl)morpholine?
ethane;methanol;4-(4-nitrophenyl)morpholine has a molecular weight of 330.47 g/mol, XLogP of 4.12, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methanol;4-(4-nitrophenyl)morpholine is sourced from PubChem (CID 177318557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).