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

C13H20N2O3 — CID 142260540

IUPACN,N-diethyl-2-(4-nitrocyclohepta-1,3,5-trien-1-yl)oxyethanamine
SMILESCCN(CC)CCOC1=CC=C([N+](=O)[O-])C=CC1
InChIInChI=1S/C13H20N2O3/c1-3-14(4-2)10-11-18-13-7-5-6-12(8-9-13)15(16)17/h5-6,8-9H,3-4,7,10-11H2,1-2H3
InChIKeyFTUBZROWSSFYDU-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.35
Rot. Bonds7

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

N,N-diethyl-2-(4-nitrocyclohepta-1,3,5-trien-1-yl)oxyethanamine (PubChem CID 142260540) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is N,N-diethyl-2-(4-nitrocyclohepta-1,3,5-trien-1-yl)oxyethanamine.

Molecular Properties

Compound NameN,N-diethyl-2-(4-nitrocyclohepta-1,3,5-trien-1-yl)oxyethanamine
PubChem CID142260540
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC NameN,N-diethyl-2-(4-nitrocyclohepta-1,3,5-trien-1-yl)oxyethanamine
SMILESCCN(CC)CCOC1=CC=C([N+](=O)[O-])C=CC1
InChIInChI=1S/C13H20N2O3/c1-3-14(4-2)10-11-18-13-7-5-6-12(8-9-13)15(16)17/h5-6,8-9H,3-4,7,10-11H2,1-2H3
InChIKeyFTUBZROWSSFYDU-UHFFFAOYSA-N
XLogP2.35
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.35
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'}

Analyze N,N-diethyl-2-(4-nitrocyclohepta-1,3,5-trien-1-yl)oxyethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-(4-nitrocyclohepta-1,3,5-trien-1-yl)oxyethanamine?
The IUPAC name of N,N-diethyl-2-(4-nitrocyclohepta-1,3,5-trien-1-yl)oxyethanamine (CID 142260540) is N,N-diethyl-2-(4-nitrocyclohepta-1,3,5-trien-1-yl)oxyethanamine.
What is the SMILES notation for N,N-diethyl-2-(4-nitrocyclohepta-1,3,5-trien-1-yl)oxyethanamine?
The canonical SMILES for N,N-diethyl-2-(4-nitrocyclohepta-1,3,5-trien-1-yl)oxyethanamine is 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?
The InChIKey is FTUBZROWSSFYDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-3-14(4-2)10-11-18-13-7-5-6-12(8-9-13)15(16)17/h5-6,8-9H,3-4,7,10-11H2,1-2H3.
What are the key properties of N,N-diethyl-2-(4-nitrocyclohepta-1,3,5-trien-1-yl)oxyethanamine?
N,N-diethyl-2-(4-nitrocyclohepta-1,3,5-trien-1-yl)oxyethanamine has a molecular weight of 252.31 g/mol, XLogP of 2.35, 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 is sourced from PubChem (CID 142260540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).