2-(2-methoxyphenyl)-N-[(3-nitrophenyl)methyl]ethanamine

C16H18N2O3 — CID 2162671

IUPAC2-(2-methoxyphenyl)-N-[(3-nitrophenyl)methyl]ethanamine
SMILESCOc1ccccc1CCNCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H18N2O3/c1-21-16-8-3-2-6-14(16)9-10-17-12-13-5-4-7-15(11-13)18(19)20/h2-8,11,17H,9-10,12H2,1H3
InChIKeyPBRPQLHLEAJEHK-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.94
Rot. Bonds7

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

2-(2-methoxyphenyl)-N-[(3-nitrophenyl)methyl]ethanamine (PubChem CID 2162671) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 2-(2-methoxyphenyl)-N-[(3-nitrophenyl)methyl]ethanamine.

Molecular Properties

Compound Name2-(2-methoxyphenyl)-N-[(3-nitrophenyl)methyl]ethanamine
PubChem CID2162671
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name2-(2-methoxyphenyl)-N-[(3-nitrophenyl)methyl]ethanamine
SMILESCOc1ccccc1CCNCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H18N2O3/c1-21-16-8-3-2-6-14(16)9-10-17-12-13-5-4-7-15(11-13)18(19)20/h2-8,11,17H,9-10,12H2,1H3
InChIKeyPBRPQLHLEAJEHK-UHFFFAOYSA-N
XLogP2.94
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.94
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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Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyphenyl)-N-[(3-nitrophenyl)methyl]ethanamine?
The IUPAC name of 2-(2-methoxyphenyl)-N-[(3-nitrophenyl)methyl]ethanamine (CID 2162671) is 2-(2-methoxyphenyl)-N-[(3-nitrophenyl)methyl]ethanamine.
What is the SMILES notation for 2-(2-methoxyphenyl)-N-[(3-nitrophenyl)methyl]ethanamine?
The canonical SMILES for 2-(2-methoxyphenyl)-N-[(3-nitrophenyl)methyl]ethanamine is COc1ccccc1CCNCc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-(2-methoxyphenyl)-N-[(3-nitrophenyl)methyl]ethanamine?
The InChIKey is PBRPQLHLEAJEHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-21-16-8-3-2-6-14(16)9-10-17-12-13-5-4-7-15(11-13)18(19)20/h2-8,11,17H,9-10,12H2,1H3.
What are the key properties of 2-(2-methoxyphenyl)-N-[(3-nitrophenyl)methyl]ethanamine?
2-(2-methoxyphenyl)-N-[(3-nitrophenyl)methyl]ethanamine has a molecular weight of 286.33 g/mol, XLogP of 2.94, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyphenyl)-N-[(3-nitrophenyl)methyl]ethanamine is sourced from PubChem (CID 2162671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).