N-[(3-fluorophenyl)methyl]-2-(4-nitrophenoxy)ethanamine

C15H15FN2O3 — CID 61031608

IUPACN-[(3-fluorophenyl)methyl]-2-(4-nitrophenoxy)ethanamine
SMILESO=[N+]([O-])c1ccc(OCCNCc2cccc(F)c2)cc1
InChIInChI=1S/C15H15FN2O3/c16-13-3-1-2-12(10-13)11-17-8-9-21-15-6-4-14(5-7-15)18(19)20/h1-7,10,17H,8-9,11H2
InChIKeyUGFSCIYIBSZRFU-UHFFFAOYSA-N
MW290.29 g/mol
LogP2.90
Rot. Bonds7

About N-[(3-fluorophenyl)methyl]-2-(4-nitrophenoxy)ethanamine

N-[(3-fluorophenyl)methyl]-2-(4-nitrophenoxy)ethanamine (PubChem CID 61031608) has the molecular formula C15H15FN2O3 and a molecular weight of 290.29 g/mol. Its IUPAC name is N-[(3-fluorophenyl)methyl]-2-(4-nitrophenoxy)ethanamine.

Molecular Properties

Compound NameN-[(3-fluorophenyl)methyl]-2-(4-nitrophenoxy)ethanamine
PubChem CID61031608
Molecular FormulaC15H15FN2O3
Molecular Weight290.29 g/mol
Exact Mass290.11
IUPAC NameN-[(3-fluorophenyl)methyl]-2-(4-nitrophenoxy)ethanamine
SMILESO=[N+]([O-])c1ccc(OCCNCc2cccc(F)c2)cc1
InChIInChI=1S/C15H15FN2O3/c16-13-3-1-2-12(10-13)11-17-8-9-21-15-6-4-14(5-7-15)18(19)20/h1-7,10,17H,8-9,11H2
InChIKeyUGFSCIYIBSZRFU-UHFFFAOYSA-N
XLogP2.90
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 52.90
H-Bond Donors ≤ 51
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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Related Compounds

2-(4-methoxyphenoxy)-N-[(3-nitrophenyl)methyl]ethanamine
CID 51244377
2-(4-bromophenoxy)-N-[(3-nitrophenyl)methyl]ethanamine
CID 62503504
2-(4-nitrophenoxy)-N-(thiophen-3-ylmethyl)ethanamine
CID 55173713
2-(3-fluorophenyl)-N-[(4-nitrophenyl)methyl]ethanamine;oxalic acid
CID 17367548
4-[3-[2-[(3-fluorophenyl)methylamino]ethoxy]phenyl]benzamide
CID 58276753
2,2-difluoro-N-[2-(4-nitrophenoxy)ethyl]ethanamine
CID 113303726
2-[2-fluoro-4-[3-fluoro-4-[2-[(3-fluorophenyl)methylamino]ethoxy]phenyl]phenoxy]-N-[(3-fluorophenyl)methyl]ethanamine
CID 67810816
2-(3-fluorophenoxy)-N-[(3-methylphenyl)methyl]ethanamine
CID 39360189
1-[(3-fluorophenyl)methyl]-3-(4-nitrophenyl)urea
CID 108898480
N-[2-(4-nitrophenoxy)ethyl]propan-1-amine;hydrochloride
CID 70552691
1-fluoro-3-[(4-nitrophenyl)methoxy]benzene
CID 22137955
2-methyl-N-[2-(4-nitrophenoxy)ethyl]butan-1-amine
CID 62692225

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluorophenyl)methyl]-2-(4-nitrophenoxy)ethanamine?
The IUPAC name of N-[(3-fluorophenyl)methyl]-2-(4-nitrophenoxy)ethanamine (CID 61031608) is N-[(3-fluorophenyl)methyl]-2-(4-nitrophenoxy)ethanamine.
What is the SMILES notation for N-[(3-fluorophenyl)methyl]-2-(4-nitrophenoxy)ethanamine?
The canonical SMILES for N-[(3-fluorophenyl)methyl]-2-(4-nitrophenoxy)ethanamine is O=[N+]([O-])c1ccc(OCCNCc2cccc(F)c2)cc1.
What is the InChIKey of N-[(3-fluorophenyl)methyl]-2-(4-nitrophenoxy)ethanamine?
The InChIKey is UGFSCIYIBSZRFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2O3/c16-13-3-1-2-12(10-13)11-17-8-9-21-15-6-4-14(5-7-15)18(19)20/h1-7,10,17H,8-9,11H2.
What are the key properties of N-[(3-fluorophenyl)methyl]-2-(4-nitrophenoxy)ethanamine?
N-[(3-fluorophenyl)methyl]-2-(4-nitrophenoxy)ethanamine has a molecular weight of 290.29 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluorophenyl)methyl]-2-(4-nitrophenoxy)ethanamine is sourced from PubChem (CID 61031608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).