N-methyl-1-[4-(3-methyl-2-nitrophenoxy)phenyl]ethanamine

C16H18N2O3 — CID 61037983

IUPACN-methyl-1-[4-(3-methyl-2-nitrophenoxy)phenyl]ethanamine
SMILESCNC(C)c1ccc(Oc2cccc(C)c2[N+](=O)[O-])cc1
InChIInChI=1S/C16H18N2O3/c1-11-5-4-6-15(16(11)18(19)20)21-14-9-7-13(8-10-14)12(2)17-3/h4-10,12,17H,1-3H3
InChIKeyFPNQJLCPPJGLMB-UHFFFAOYSA-N
MW286.33 g/mol
LogP3.98
Rot. Bonds5

About N-methyl-1-[4-(3-methyl-2-nitrophenoxy)phenyl]ethanamine

N-methyl-1-[4-(3-methyl-2-nitrophenoxy)phenyl]ethanamine (PubChem CID 61037983) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is N-methyl-1-[4-(3-methyl-2-nitrophenoxy)phenyl]ethanamine.

Molecular Properties

Compound NameN-methyl-1-[4-(3-methyl-2-nitrophenoxy)phenyl]ethanamine
PubChem CID61037983
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC NameN-methyl-1-[4-(3-methyl-2-nitrophenoxy)phenyl]ethanamine
SMILESCNC(C)c1ccc(Oc2cccc(C)c2[N+](=O)[O-])cc1
InChIInChI=1S/C16H18N2O3/c1-11-5-4-6-15(16(11)18(19)20)21-14-9-7-13(8-10-14)12(2)17-3/h4-10,12,17H,1-3H3
InChIKeyFPNQJLCPPJGLMB-UHFFFAOYSA-N
XLogP3.98
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 53.98
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'}

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Related Compounds

N-methyl-1-[5-(3-methyl-2-nitrophenoxy)-2-pyridinyl]ethanamine
CID 83110471
1-fluoro-2-nitro-3-(4-propan-2-ylphenoxy)benzene
CID 62662926
N-[1-(4-methoxyphenyl)ethyl]-3-methyl-2-nitroaniline
CID 102605128
1-[4-(2,3-difluorophenoxy)phenyl]-N-methylethanamine
CID 63036952
(1S)-1-[3-fluoro-4-(3-methyl-2-nitrophenoxy)phenyl]ethanamine
CID 78937884
1-methyl-2-nitro-3-(2-nitrophenoxy)benzene
CID 133391393
2-(3-methyl-2-nitrophenoxy)phenol
CID 114041918
1-methyl-2-nitro-3-[3,3,4,4-tetrafluoro-2-(3-methyl-2-nitrophenoxy)cyclobuten-1-yl]oxybenzene
CID 121234928
(1S)-N-methyl-1-(4-phenoxyphenyl)ethanamine
CID 67664030
4-(3-methyl-2-nitrophenoxy)pyridine-2-carbonitrile
CID 55155911
N-methyl-1-[4-methyl-3-(3-methyl-2-nitrophenoxy)phenyl]methanamine
CID 105407168
3-fluoro-5-(3-methyl-2-nitrophenoxy)benzaldehyde
CID 106529559

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[4-(3-methyl-2-nitrophenoxy)phenyl]ethanamine?
The IUPAC name of N-methyl-1-[4-(3-methyl-2-nitrophenoxy)phenyl]ethanamine (CID 61037983) is N-methyl-1-[4-(3-methyl-2-nitrophenoxy)phenyl]ethanamine.
What is the SMILES notation for N-methyl-1-[4-(3-methyl-2-nitrophenoxy)phenyl]ethanamine?
The canonical SMILES for N-methyl-1-[4-(3-methyl-2-nitrophenoxy)phenyl]ethanamine is CNC(C)c1ccc(Oc2cccc(C)c2[N+](=O)[O-])cc1.
What is the InChIKey of N-methyl-1-[4-(3-methyl-2-nitrophenoxy)phenyl]ethanamine?
The InChIKey is FPNQJLCPPJGLMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-11-5-4-6-15(16(11)18(19)20)21-14-9-7-13(8-10-14)12(2)17-3/h4-10,12,17H,1-3H3.
What are the key properties of N-methyl-1-[4-(3-methyl-2-nitrophenoxy)phenyl]ethanamine?
N-methyl-1-[4-(3-methyl-2-nitrophenoxy)phenyl]ethanamine has a molecular weight of 286.33 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[4-(3-methyl-2-nitrophenoxy)phenyl]ethanamine is sourced from PubChem (CID 61037983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).