2-(4-methoxyphenoxy)-N-[(3-nitrophenyl)methyl]ethanamine

C16H18N2O4 — CID 51244377

IUPAC2-(4-methoxyphenoxy)-N-[(3-nitrophenyl)methyl]ethanamine
SMILESCOc1ccc(OCCNCc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C16H18N2O4/c1-21-15-5-7-16(8-6-15)22-10-9-17-12-13-3-2-4-14(11-13)18(19)20/h2-8,11,17H,9-10,12H2,1H3
InChIKeyZMGHJLSREJVHSZ-UHFFFAOYSA-N
MW302.33 g/mol
LogP2.77
Rot. Bonds8

About 2-(4-methoxyphenoxy)-N-[(3-nitrophenyl)methyl]ethanamine

2-(4-methoxyphenoxy)-N-[(3-nitrophenyl)methyl]ethanamine (PubChem CID 51244377) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is 2-(4-methoxyphenoxy)-N-[(3-nitrophenyl)methyl]ethanamine.

Molecular Properties

Compound Name2-(4-methoxyphenoxy)-N-[(3-nitrophenyl)methyl]ethanamine
PubChem CID51244377
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Name2-(4-methoxyphenoxy)-N-[(3-nitrophenyl)methyl]ethanamine
SMILESCOc1ccc(OCCNCc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C16H18N2O4/c1-21-15-5-7-16(8-6-15)22-10-9-17-12-13-3-2-4-14(11-13)18(19)20/h2-8,11,17H,9-10,12H2,1H3
InChIKeyZMGHJLSREJVHSZ-UHFFFAOYSA-N
XLogP2.77
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-bromophenoxy)-N-[(3-nitrophenyl)methyl]ethanamine
CID 62503504
N-[(3-fluorophenyl)methyl]-2-(4-nitrophenoxy)ethanamine
CID 61031608
1-[2-(4-methoxyphenoxy)ethyl]-3-(3-nitrophenyl)urea
CID 27734408
N-[2-(4-methoxyphenoxy)ethyl]-3-nitrobenzenesulfonamide
CID 2900733
3-[(3-nitrophenyl)methylamino]propyl acetate
CID 82532863
2-(4-methoxyphenoxy)-N-[(4-methoxyphenyl)methyl]ethanamine
CID 39388259
2-(4-bromophenoxy)-N-[(3-methoxyphenyl)methyl]ethanamine
CID 60690670
N-[(4-methoxyphenyl)methyl]-1-(3-nitrophenyl)methanesulfonamide
CID 92672171
2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[(3-nitrophenyl)methyl]guanidine
CID 111277283
N-[(3-nitrophenyl)methyl]pent-3-yn-1-amine
CID 104806773
3-ethylsulfonyl-N-[(3-nitrophenyl)methyl]propan-1-amine
CID 65092733
N-[(4-methoxy-3-nitrophenyl)methyl]-3-phenoxypropan-1-amine
CID 119126588

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenoxy)-N-[(3-nitrophenyl)methyl]ethanamine?
The IUPAC name of 2-(4-methoxyphenoxy)-N-[(3-nitrophenyl)methyl]ethanamine (CID 51244377) is 2-(4-methoxyphenoxy)-N-[(3-nitrophenyl)methyl]ethanamine.
What is the SMILES notation for 2-(4-methoxyphenoxy)-N-[(3-nitrophenyl)methyl]ethanamine?
The canonical SMILES for 2-(4-methoxyphenoxy)-N-[(3-nitrophenyl)methyl]ethanamine is COc1ccc(OCCNCc2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 2-(4-methoxyphenoxy)-N-[(3-nitrophenyl)methyl]ethanamine?
The InChIKey is ZMGHJLSREJVHSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-21-15-5-7-16(8-6-15)22-10-9-17-12-13-3-2-4-14(11-13)18(19)20/h2-8,11,17H,9-10,12H2,1H3.
What are the key properties of 2-(4-methoxyphenoxy)-N-[(3-nitrophenyl)methyl]ethanamine?
2-(4-methoxyphenoxy)-N-[(3-nitrophenyl)methyl]ethanamine has a molecular weight of 302.33 g/mol, XLogP of 2.77, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenoxy)-N-[(3-nitrophenyl)methyl]ethanamine is sourced from PubChem (CID 51244377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).