2-[4-[(4-nitrophenyl)methoxy]phenyl]ethanamine

C15H16N2O3 — CID 11579920

IUPAC2-[4-[(4-nitrophenyl)methoxy]phenyl]ethanamine
SMILESNCCc1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C15H16N2O3/c16-10-9-12-3-7-15(8-4-12)20-11-13-1-5-14(6-2-13)17(18)19/h1-8H,9-11,16H2
InChIKeyNSJVDMNNZOQWPO-UHFFFAOYSA-N
MW272.30 g/mol
LogP2.67
Rot. Bonds6

About 2-[4-[(4-nitrophenyl)methoxy]phenyl]ethanamine

2-[4-[(4-nitrophenyl)methoxy]phenyl]ethanamine (PubChem CID 11579920) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is 2-[4-[(4-nitrophenyl)methoxy]phenyl]ethanamine.

Molecular Properties

Compound Name2-[4-[(4-nitrophenyl)methoxy]phenyl]ethanamine
PubChem CID11579920
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Name2-[4-[(4-nitrophenyl)methoxy]phenyl]ethanamine
SMILESNCCc1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C15H16N2O3/c16-10-9-12-3-7-15(8-4-12)20-11-13-1-5-14(6-2-13)17(18)19/h1-8H,9-11,16H2
InChIKeyNSJVDMNNZOQWPO-UHFFFAOYSA-N
XLogP2.67
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 52.67
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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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-nitrophenyl)methoxy]phenyl]ethanamine?
The IUPAC name of 2-[4-[(4-nitrophenyl)methoxy]phenyl]ethanamine (CID 11579920) is 2-[4-[(4-nitrophenyl)methoxy]phenyl]ethanamine.
What is the SMILES notation for 2-[4-[(4-nitrophenyl)methoxy]phenyl]ethanamine?
The canonical SMILES for 2-[4-[(4-nitrophenyl)methoxy]phenyl]ethanamine is NCCc1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 2-[4-[(4-nitrophenyl)methoxy]phenyl]ethanamine?
The InChIKey is NSJVDMNNZOQWPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3/c16-10-9-12-3-7-15(8-4-12)20-11-13-1-5-14(6-2-13)17(18)19/h1-8H,9-11,16H2.
What are the key properties of 2-[4-[(4-nitrophenyl)methoxy]phenyl]ethanamine?
2-[4-[(4-nitrophenyl)methoxy]phenyl]ethanamine has a molecular weight of 272.30 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-nitrophenyl)methoxy]phenyl]ethanamine is sourced from PubChem (CID 11579920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).