N,N-diethyl-2-(2-nitrophenoxy)ethanamine

C12H18N2O3 — CID 868382

IUPACN,N-diethyl-2-(2-nitrophenoxy)ethanamine
SMILESCCN(CC)CCOc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H18N2O3/c1-3-13(4-2)9-10-17-12-8-6-5-7-11(12)14(15)16/h5-8H,3-4,9-10H2,1-2H3
InChIKeyKTMCIALHYQWWBC-UHFFFAOYSA-N
MW238.29 g/mol
LogP2.32
Rot. Bonds7

About N,N-diethyl-2-(2-nitrophenoxy)ethanamine

N,N-diethyl-2-(2-nitrophenoxy)ethanamine (PubChem CID 868382) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is N,N-diethyl-2-(2-nitrophenoxy)ethanamine.

Molecular Properties

Compound NameN,N-diethyl-2-(2-nitrophenoxy)ethanamine
PubChem CID868382
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC NameN,N-diethyl-2-(2-nitrophenoxy)ethanamine
SMILESCCN(CC)CCOc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H18N2O3/c1-3-13(4-2)9-10-17-12-8-6-5-7-11(12)14(15)16/h5-8H,3-4,9-10H2,1-2H3
InChIKeyKTMCIALHYQWWBC-UHFFFAOYSA-N
XLogP2.32
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 52.32
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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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-(2-nitrophenoxy)ethanamine?
The IUPAC name of N,N-diethyl-2-(2-nitrophenoxy)ethanamine (CID 868382) is N,N-diethyl-2-(2-nitrophenoxy)ethanamine.
What is the SMILES notation for N,N-diethyl-2-(2-nitrophenoxy)ethanamine?
The canonical SMILES for N,N-diethyl-2-(2-nitrophenoxy)ethanamine is CCN(CC)CCOc1ccccc1[N+](=O)[O-].
What is the InChIKey of N,N-diethyl-2-(2-nitrophenoxy)ethanamine?
The InChIKey is KTMCIALHYQWWBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-3-13(4-2)9-10-17-12-8-6-5-7-11(12)14(15)16/h5-8H,3-4,9-10H2,1-2H3.
What are the key properties of N,N-diethyl-2-(2-nitrophenoxy)ethanamine?
N,N-diethyl-2-(2-nitrophenoxy)ethanamine has a molecular weight of 238.29 g/mol, XLogP of 2.32, 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-(2-nitrophenoxy)ethanamine is sourced from PubChem (CID 868382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).