[4-[3-(ethylamino)-5-nitroanilino]oxan-4-yl]methanol

C14H21N3O4 — CID 106301187

IUPAC[4-[3-(ethylamino)-5-nitroanilino]oxan-4-yl]methanol
SMILESCCNc1cc(NC2(CO)CCOCC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H21N3O4/c1-2-15-11-7-12(9-13(8-11)17(19)20)16-14(10-18)3-5-21-6-4-14/h7-9,15-16,18H,2-6,10H2,1H3
InChIKeySEJYWEAFPMCUBQ-UHFFFAOYSA-N
MW295.34 g/mol
LogP1.98
Rot. Bonds6

About [4-[3-(ethylamino)-5-nitroanilino]oxan-4-yl]methanol

[4-[3-(ethylamino)-5-nitroanilino]oxan-4-yl]methanol (PubChem CID 106301187) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is [4-[3-(ethylamino)-5-nitroanilino]oxan-4-yl]methanol.

Molecular Properties

Compound Name[4-[3-(ethylamino)-5-nitroanilino]oxan-4-yl]methanol
PubChem CID106301187
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Name[4-[3-(ethylamino)-5-nitroanilino]oxan-4-yl]methanol
SMILESCCNc1cc(NC2(CO)CCOCC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H21N3O4/c1-2-15-11-7-12(9-13(8-11)17(19)20)16-14(10-18)3-5-21-6-4-14/h7-9,15-16,18H,2-6,10H2,1H3
InChIKeySEJYWEAFPMCUBQ-UHFFFAOYSA-N
XLogP1.98
TPSA96.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 51.98
H-Bond Donors ≤ 53
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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Related Compounds

[1-[3-nitro-5-(propylamino)anilino]cyclopentyl]methanol
CID 80802785
[4-(3-nitroanilino)oxan-4-yl]methanol
CID 114170363
2-[3-(ethylamino)-5-nitroanilino]ethanol
CID 80766231
[4-[(6-amino-4-nitro-2-pyridinyl)amino]oxan-4-yl]methanol
CID 106301141
[4-methyl-1-(3-methyl-5-nitroanilino)cyclohexyl]methanol
CID 115981349
6-[3-(ethylamino)-5-nitroanilino]hexan-1-ol
CID 107855192
3-chloro-N-[4-(hydroxymethyl)oxan-4-yl]-5-nitrobenzamide
CID 104630621
N-ethyl-2-[3-(ethylamino)-5-nitroanilino]acetamide
CID 80788070
[1-(4-nitroanilino)cyclopentyl]methanol
CID 59683301
[4-(4-methylsulfonylanilino)oxan-4-yl]methanol
CID 106299965
[1-(2,6-difluoro-4-nitroanilino)cyclobutyl]methanol
CID 103828751
[4-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]oxan-4-yl]methanol
CID 106299616

Frequently Asked Questions

What is the IUPAC name of [4-[3-(ethylamino)-5-nitroanilino]oxan-4-yl]methanol?
The IUPAC name of [4-[3-(ethylamino)-5-nitroanilino]oxan-4-yl]methanol (CID 106301187) is [4-[3-(ethylamino)-5-nitroanilino]oxan-4-yl]methanol.
What is the SMILES notation for [4-[3-(ethylamino)-5-nitroanilino]oxan-4-yl]methanol?
The canonical SMILES for [4-[3-(ethylamino)-5-nitroanilino]oxan-4-yl]methanol is CCNc1cc(NC2(CO)CCOCC2)cc([N+](=O)[O-])c1.
What is the InChIKey of [4-[3-(ethylamino)-5-nitroanilino]oxan-4-yl]methanol?
The InChIKey is SEJYWEAFPMCUBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-2-15-11-7-12(9-13(8-11)17(19)20)16-14(10-18)3-5-21-6-4-14/h7-9,15-16,18H,2-6,10H2,1H3.
What are the key properties of [4-[3-(ethylamino)-5-nitroanilino]oxan-4-yl]methanol?
[4-[3-(ethylamino)-5-nitroanilino]oxan-4-yl]methanol has a molecular weight of 295.34 g/mol, XLogP of 1.98, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(ethylamino)-5-nitroanilino]oxan-4-yl]methanol is sourced from PubChem (CID 106301187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).