N-[[3-fluoro-4-(3-nitrophenoxy)phenyl]methyl]ethanamine

C15H15FN2O3 — CID 61031652

IUPACN-[[3-fluoro-4-(3-nitrophenoxy)phenyl]methyl]ethanamine
SMILESCCNCc1ccc(Oc2cccc([N+](=O)[O-])c2)c(F)c1
InChIInChI=1S/C15H15FN2O3/c1-2-17-10-11-6-7-15(14(16)8-11)21-13-5-3-4-12(9-13)18(19)20/h3-9,17H,2,10H2,1H3
InChIKeyYPMVJOUMJRFDJZ-UHFFFAOYSA-N
MW290.29 g/mol
LogP3.64
Rot. Bonds6

About N-[[3-fluoro-4-(3-nitrophenoxy)phenyl]methyl]ethanamine

N-[[3-fluoro-4-(3-nitrophenoxy)phenyl]methyl]ethanamine (PubChem CID 61031652) has the molecular formula C15H15FN2O3 and a molecular weight of 290.29 g/mol. Its IUPAC name is N-[[3-fluoro-4-(3-nitrophenoxy)phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3-fluoro-4-(3-nitrophenoxy)phenyl]methyl]ethanamine
PubChem CID61031652
Molecular FormulaC15H15FN2O3
Molecular Weight290.29 g/mol
Exact Mass290.11
IUPAC NameN-[[3-fluoro-4-(3-nitrophenoxy)phenyl]methyl]ethanamine
SMILESCCNCc1ccc(Oc2cccc([N+](=O)[O-])c2)c(F)c1
InChIInChI=1S/C15H15FN2O3/c1-2-17-10-11-6-7-15(14(16)8-11)21-13-5-3-4-12(9-13)18(19)20/h3-9,17H,2,10H2,1H3
InChIKeyYPMVJOUMJRFDJZ-UHFFFAOYSA-N
XLogP3.64
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 53.64
H-Bond Donors ≤ 51
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-[[3-fluoro-4-(3-nitrophenoxy)phenyl]methyl]ethanamine 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

N-[[4-(3-bromophenoxy)-3-fluorophenyl]methyl]ethanamine
CID 43283217
N-[[3-fluoro-4-(3-iodophenoxy)phenyl]methyl]ethanamine
CID 43283689
1-[3-fluoro-4-(3-nitrophenoxy)phenyl]ethanone
CID 61030514
[4-[4-(ethylaminomethyl)-2-fluorophenoxy]phenyl]methanol
CID 61228377
N-[[3-fluoro-4-(4-methoxyphenoxy)phenyl]methyl]ethanamine
CID 43283372
N-[[4-(2-methyl-5-nitrophenoxy)phenyl]methyl]ethanamine
CID 61031171
1-[3-(2-fluoro-4-nitrophenoxy)phenyl]ethanone
CID 47184501
N-[[3-(5-methyl-2-nitrophenoxy)phenyl]methyl]ethanamine
CID 63942722
4-(chloromethyl)-2-methyl-1-(3-nitrophenoxy)benzene
CID 63567497
N-[[3-chloro-4-(3-fluorophenoxy)phenyl]methyl]ethanamine
CID 81154570
1-[2-fluoro-6-(3-nitrophenoxy)phenyl]ethanol
CID 61032421
N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-3,5-dinitrobenzamide
CID 47739998

Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-4-(3-nitrophenoxy)phenyl]methyl]ethanamine?
The IUPAC name of N-[[3-fluoro-4-(3-nitrophenoxy)phenyl]methyl]ethanamine (CID 61031652) is N-[[3-fluoro-4-(3-nitrophenoxy)phenyl]methyl]ethanamine.
What is the SMILES notation for N-[[3-fluoro-4-(3-nitrophenoxy)phenyl]methyl]ethanamine?
The canonical SMILES for N-[[3-fluoro-4-(3-nitrophenoxy)phenyl]methyl]ethanamine is CCNCc1ccc(Oc2cccc([N+](=O)[O-])c2)c(F)c1.
What is the InChIKey of N-[[3-fluoro-4-(3-nitrophenoxy)phenyl]methyl]ethanamine?
The InChIKey is YPMVJOUMJRFDJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2O3/c1-2-17-10-11-6-7-15(14(16)8-11)21-13-5-3-4-12(9-13)18(19)20/h3-9,17H,2,10H2,1H3.
What are the key properties of N-[[3-fluoro-4-(3-nitrophenoxy)phenyl]methyl]ethanamine?
N-[[3-fluoro-4-(3-nitrophenoxy)phenyl]methyl]ethanamine has a molecular weight of 290.29 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-4-(3-nitrophenoxy)phenyl]methyl]ethanamine is sourced from PubChem (CID 61031652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).