N,N-diethyl-2-(4-nitrocyclohepta-1,3,5-trien-1-yl)oxyethanamine;ethane

C15H26N2O3 — CID 142260539

IUPACN,N-diethyl-2-(4-nitrocyclohepta-1,3,5-trien-1-yl)oxyethanamine;ethane
SMILESCC.CCN(CC)CCOC1=CC=C([N+](=O)[O-])C=CC1
InChIInChI=1S/C13H20N2O3.C2H6/c1-3-14(4-2)10-11-18-13-7-5-6-12(8-9-13)15(16)17;1-2/h5-6,8-9H,3-4,7,10-11H2,1-2H3;1-2H3
InChIKeyWMICUPMZCQTLPM-UHFFFAOYSA-N
MW282.38 g/mol
LogP3.38
Rot. Bonds7

About N,N-diethyl-2-(4-nitrocyclohepta-1,3,5-trien-1-yl)oxyethanamine;ethane

N,N-diethyl-2-(4-nitrocyclohepta-1,3,5-trien-1-yl)oxyethanamine;ethane (PubChem CID 142260539) has the molecular formula C15H26N2O3 and a molecular weight of 282.38 g/mol. Its IUPAC name is N,N-diethyl-2-(4-nitrocyclohepta-1,3,5-trien-1-yl)oxyethanamine;ethane.

Molecular Properties

Compound NameN,N-diethyl-2-(4-nitrocyclohepta-1,3,5-trien-1-yl)oxyethanamine;ethane
PubChem CID142260539
Molecular FormulaC15H26N2O3
Molecular Weight282.38 g/mol
Exact Mass282.19
IUPAC NameN,N-diethyl-2-(4-nitrocyclohepta-1,3,5-trien-1-yl)oxyethanamine;ethane
SMILESCC.CCN(CC)CCOC1=CC=C([N+](=O)[O-])C=CC1
InChIInChI=1S/C13H20N2O3.C2H6/c1-3-14(4-2)10-11-18-13-7-5-6-12(8-9-13)15(16)17;1-2/h5-6,8-9H,3-4,7,10-11H2,1-2H3;1-2H3
InChIKeyWMICUPMZCQTLPM-UHFFFAOYSA-N
XLogP3.38
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

[2-[2,2-Dimethylpropyl(methyl)amino]-6-methoxycyclohepta-1,3,6-trien-1-yl]-methoxy-oxoazanium
CID 123357354
4-(7-Methoxy-5-nitrocyclohepta-1,4,6-trien-1-yl)morpholine
CID 139420776
ethane;2-methoxy-N-(2-methoxyethyl)-N-[(5-nitrocyclohepta-1,4,6-trien-1-yl)methyl]ethanamine
CID 143202045
ethane;4-[(3E,5E)-5-methyl-6-nitrohepta-1,3,5-trien-3-yl]morpholine
CID 144196369
4-(3-Ethyl-4-nitrocyclohepta-1,3,6-trien-1-yl)morpholine
CID 142123483
N,N-diethyl-2-(4-nitrocyclohepta-1,3,5-trien-1-yl)oxyethanamine
CID 142260540
2-methoxy-N-(2-methoxyethyl)-N-[(5-nitrocyclohepta-1,4,6-trien-1-yl)methyl]ethanamine
CID 143202046
N-ethyl-N-methyl-2-[(2Z,4Z)-6-methyl-2-nitrohepta-2,4,6-trien-3-yl]oxyethanamine
CID 144002985
4-[(3E,5E)-5-methyl-6-nitrohepta-1,3,5-trien-3-yl]morpholine
CID 144196370

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-(4-nitrocyclohepta-1,3,5-trien-1-yl)oxyethanamine;ethane?
The IUPAC name of N,N-diethyl-2-(4-nitrocyclohepta-1,3,5-trien-1-yl)oxyethanamine;ethane (CID 142260539) is N,N-diethyl-2-(4-nitrocyclohepta-1,3,5-trien-1-yl)oxyethanamine;ethane.
What is the SMILES notation for N,N-diethyl-2-(4-nitrocyclohepta-1,3,5-trien-1-yl)oxyethanamine;ethane?
The canonical SMILES for N,N-diethyl-2-(4-nitrocyclohepta-1,3,5-trien-1-yl)oxyethanamine;ethane is CC.CCN(CC)CCOC1=CC=C([N+](=O)[O-])C=CC1.
What is the InChIKey of N,N-diethyl-2-(4-nitrocyclohepta-1,3,5-trien-1-yl)oxyethanamine;ethane?
The InChIKey is WMICUPMZCQTLPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3.C2H6/c1-3-14(4-2)10-11-18-13-7-5-6-12(8-9-13)15(16)17;1-2/h5-6,8-9H,3-4,7,10-11H2,1-2H3;1-2H3.
What are the key properties of N,N-diethyl-2-(4-nitrocyclohepta-1,3,5-trien-1-yl)oxyethanamine;ethane?
N,N-diethyl-2-(4-nitrocyclohepta-1,3,5-trien-1-yl)oxyethanamine;ethane has a molecular weight of 282.38 g/mol, XLogP of 3.38, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-(4-nitrocyclohepta-1,3,5-trien-1-yl)oxyethanamine;ethane is sourced from PubChem (CID 142260539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).