N,N-diethyl-3-(3-fluoro-4-nitrophenoxy)propan-1-amine

C13H19FN2O3 — CID 22014733

IUPACN,N-diethyl-3-(3-fluoro-4-nitrophenoxy)propan-1-amine
SMILESCCN(CC)CCCOc1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C13H19FN2O3/c1-3-15(4-2)8-5-9-19-11-6-7-13(16(17)18)12(14)10-11/h6-7,10H,3-5,8-9H2,1-2H3
InChIKeyMUNOKJODMBWVNW-UHFFFAOYSA-N
MW270.30 g/mol
LogP2.84
Rot. Bonds8

About N,N-diethyl-3-(3-fluoro-4-nitrophenoxy)propan-1-amine

N,N-diethyl-3-(3-fluoro-4-nitrophenoxy)propan-1-amine (PubChem CID 22014733) has the molecular formula C13H19FN2O3 and a molecular weight of 270.30 g/mol. Its IUPAC name is N,N-diethyl-3-(3-fluoro-4-nitrophenoxy)propan-1-amine.

Molecular Properties

Compound NameN,N-diethyl-3-(3-fluoro-4-nitrophenoxy)propan-1-amine
PubChem CID22014733
Molecular FormulaC13H19FN2O3
Molecular Weight270.30 g/mol
Exact Mass270.14
IUPAC NameN,N-diethyl-3-(3-fluoro-4-nitrophenoxy)propan-1-amine
SMILESCCN(CC)CCCOc1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C13H19FN2O3/c1-3-15(4-2)8-5-9-19-11-6-7-13(16(17)18)12(14)10-11/h6-7,10H,3-5,8-9H2,1-2H3
InChIKeyMUNOKJODMBWVNW-UHFFFAOYSA-N
XLogP2.84
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.30
LogP ≤ 52.84
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'}

Analyze N,N-diethyl-3-(3-fluoro-4-nitrophenoxy)propan-1-amine with MolForge

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

Launch Full Analysis

Related Compounds

2-fluoro-4-(4-methoxybutoxy)-1-nitrobenzene
CID 115777007
N,N-diethyl-3-(4-nitrophenoxy)propan-1-amine;hydrochloride
CID 19863387
N,N-diethyl-2-(4-methoxy-3-nitrophenoxy)ethanamine
CID 59427849
4-(2-cyclopropyloxyethoxy)-2-fluoro-1-nitrobenzene
CID 176909165
4-(3-bromo-2,2-dimethylpropoxy)-2-fluoro-1-nitrobenzene
CID 64995464
4-(3-fluoro-4-nitrophenoxy)-2,2-dimethylbutanoic acid
CID 65247608
[6-(3-fluoro-4-nitrophenoxy)-2-methylhexan-2-yl]carbamic acid
CID 175236486
N,N-diethyl-10-[4-[(4-nitrophenyl)diazenyl]phenoxy]decan-1-amine
CID 101457870
N,N-diethyl-6-[4-[(4-nitrophenyl)diazenyl]phenoxy]hexan-1-amine
CID 101077613
2-[(3-fluoro-4-nitrophenoxy)methyl]-2-methyloxirane
CID 66335072
4-[(Z)-3-chloro-2-methylprop-2-enoxy]-2-fluoro-1-nitrobenzene
CID 106440888
N-butan-2-yl-2-(3-fluoro-4-nitrophenoxy)acetamide
CID 47449672

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-(3-fluoro-4-nitrophenoxy)propan-1-amine?
The IUPAC name of N,N-diethyl-3-(3-fluoro-4-nitrophenoxy)propan-1-amine (CID 22014733) is N,N-diethyl-3-(3-fluoro-4-nitrophenoxy)propan-1-amine.
What is the SMILES notation for N,N-diethyl-3-(3-fluoro-4-nitrophenoxy)propan-1-amine?
The canonical SMILES for N,N-diethyl-3-(3-fluoro-4-nitrophenoxy)propan-1-amine is CCN(CC)CCCOc1ccc([N+](=O)[O-])c(F)c1.
What is the InChIKey of N,N-diethyl-3-(3-fluoro-4-nitrophenoxy)propan-1-amine?
The InChIKey is MUNOKJODMBWVNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2O3/c1-3-15(4-2)8-5-9-19-11-6-7-13(16(17)18)12(14)10-11/h6-7,10H,3-5,8-9H2,1-2H3.
What are the key properties of N,N-diethyl-3-(3-fluoro-4-nitrophenoxy)propan-1-amine?
N,N-diethyl-3-(3-fluoro-4-nitrophenoxy)propan-1-amine has a molecular weight of 270.30 g/mol, XLogP of 2.84, 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-(3-fluoro-4-nitrophenoxy)propan-1-amine is sourced from PubChem (CID 22014733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).