1-(2-methoxy-3-nitrophenyl)-2-phenylmethoxyethanamine

C16H18N2O4 — CID 11483480

IUPAC1-(2-methoxy-3-nitrophenyl)-2-phenylmethoxyethanamine
SMILESCOc1c(C(N)COCc2ccccc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C16H18N2O4/c1-21-16-13(8-5-9-15(16)18(19)20)14(17)11-22-10-12-6-3-2-4-7-12/h2-9,14H,10-11,17H2,1H3
InChIKeyLUYVBHUHDIEWHJ-UHFFFAOYSA-N
MW302.33 g/mol
LogP2.82
Rot. Bonds7

About 1-(2-methoxy-3-nitrophenyl)-2-phenylmethoxyethanamine

1-(2-methoxy-3-nitrophenyl)-2-phenylmethoxyethanamine (PubChem CID 11483480) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is 1-(2-methoxy-3-nitrophenyl)-2-phenylmethoxyethanamine.

Molecular Properties

Compound Name1-(2-methoxy-3-nitrophenyl)-2-phenylmethoxyethanamine
PubChem CID11483480
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Name1-(2-methoxy-3-nitrophenyl)-2-phenylmethoxyethanamine
SMILESCOc1c(C(N)COCc2ccccc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C16H18N2O4/c1-21-16-13(8-5-9-15(16)18(19)20)14(17)11-22-10-12-6-3-2-4-7-12/h2-9,14H,10-11,17H2,1H3
InChIKeyLUYVBHUHDIEWHJ-UHFFFAOYSA-N
XLogP2.82
TPSA87.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-bromo-N-[(1R)-1-(2-methoxy-3-nitrophenyl)-2-phenylmethoxyethyl]acetamide
CID 5461217
1-[1,3-bis(phenylmethoxy)propan-2-yloxy]-5-tert-butyl-2-methoxy-3-nitrobenzene
CID 122653070
(1R)-1-[2-(2-bromo-6-nitrophenoxy)phenyl]propan-1-amine
CID 103959439
(2R,3R,4R)-3-methyl-4-(2-nitrophenyl)selanyl-1-phenylmethoxypentan-2-ol
CID 101335194
3-nitro-2-phenylmethoxybenzamide
CID 18551383
4-nitro-1-(phenylmethoxymethyl)indole
CID 102940734
2-[(1S)-1-aminopropyl]-6-nitroaniline
CID 55268839
[3-(2-nitrophenyl)-1-phenylmethoxybut-3-en-2-yl] acetate
CID 46895111
1-(4-fluoro-2-nitrophenoxy)-3-phenylmethoxypropan-2-ol
CID 109415788
2-(4-methoxy-2-nitrophenoxy)-1-phenylethanamine
CID 63773458
1-methoxy-3-nitro-2-(4-phenylmethoxyphenyl)benzene
CID 67026370
(1S)-1-[2-(2-nitrophenoxy)phenyl]propan-1-amine
CID 103739059

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-3-nitrophenyl)-2-phenylmethoxyethanamine?
The IUPAC name of 1-(2-methoxy-3-nitrophenyl)-2-phenylmethoxyethanamine (CID 11483480) is 1-(2-methoxy-3-nitrophenyl)-2-phenylmethoxyethanamine.
What is the SMILES notation for 1-(2-methoxy-3-nitrophenyl)-2-phenylmethoxyethanamine?
The canonical SMILES for 1-(2-methoxy-3-nitrophenyl)-2-phenylmethoxyethanamine is COc1c(C(N)COCc2ccccc2)cccc1[N+](=O)[O-].
What is the InChIKey of 1-(2-methoxy-3-nitrophenyl)-2-phenylmethoxyethanamine?
The InChIKey is LUYVBHUHDIEWHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-21-16-13(8-5-9-15(16)18(19)20)14(17)11-22-10-12-6-3-2-4-7-12/h2-9,14H,10-11,17H2,1H3.
What are the key properties of 1-(2-methoxy-3-nitrophenyl)-2-phenylmethoxyethanamine?
1-(2-methoxy-3-nitrophenyl)-2-phenylmethoxyethanamine has a molecular weight of 302.33 g/mol, XLogP of 2.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-3-nitrophenyl)-2-phenylmethoxyethanamine is sourced from PubChem (CID 11483480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).