N,N-diethyl-3-(2-nitrophenoxy)propan-1-amine

C13H20N2O3 — CID 2304717

IUPACN,N-diethyl-3-(2-nitrophenoxy)propan-1-amine
SMILESCCN(CC)CCCOc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H20N2O3/c1-3-14(4-2)10-7-11-18-13-9-6-5-8-12(13)15(16)17/h5-6,8-9H,3-4,7,10-11H2,1-2H3
InChIKeyLWVXLTKYSRRWNQ-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.71
Rot. Bonds8

About N,N-diethyl-3-(2-nitrophenoxy)propan-1-amine

N,N-diethyl-3-(2-nitrophenoxy)propan-1-amine (PubChem CID 2304717) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is N,N-diethyl-3-(2-nitrophenoxy)propan-1-amine.

Molecular Properties

Compound NameN,N-diethyl-3-(2-nitrophenoxy)propan-1-amine
PubChem CID2304717
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC NameN,N-diethyl-3-(2-nitrophenoxy)propan-1-amine
SMILESCCN(CC)CCCOc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H20N2O3/c1-3-14(4-2)10-7-11-18-13-9-6-5-8-12(13)15(16)17/h5-6,8-9H,3-4,7,10-11H2,1-2H3
InChIKeyLWVXLTKYSRRWNQ-UHFFFAOYSA-N
XLogP2.71
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-3-(2-nitrophenoxy)propan-1-amine?
The IUPAC name of N,N-diethyl-3-(2-nitrophenoxy)propan-1-amine (CID 2304717) is N,N-diethyl-3-(2-nitrophenoxy)propan-1-amine.
What is the SMILES notation for N,N-diethyl-3-(2-nitrophenoxy)propan-1-amine?
The canonical SMILES for N,N-diethyl-3-(2-nitrophenoxy)propan-1-amine is CCN(CC)CCCOc1ccccc1[N+](=O)[O-].
What is the InChIKey of N,N-diethyl-3-(2-nitrophenoxy)propan-1-amine?
The InChIKey is LWVXLTKYSRRWNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-3-14(4-2)10-7-11-18-13-9-6-5-8-12(13)15(16)17/h5-6,8-9H,3-4,7,10-11H2,1-2H3.
What are the key properties of N,N-diethyl-3-(2-nitrophenoxy)propan-1-amine?
N,N-diethyl-3-(2-nitrophenoxy)propan-1-amine has a molecular weight of 252.31 g/mol, XLogP of 2.71, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-(2-nitrophenoxy)propan-1-amine is sourced from PubChem (CID 2304717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).