2-[3-[(2-nitrofluoren-9-ylidene)methyl]phenoxy]ethanamine

C22H18N2O3 — CID 123915236

IUPAC2-[3-[(2-nitrofluoren-9-ylidene)methyl]phenoxy]ethanamine
SMILESNCCOc1cccc(C=C2c3ccccc3-c3ccc([N+](=O)[O-])cc32)c1
InChIInChI=1S/C22H18N2O3/c23-10-11-27-17-5-3-4-15(12-17)13-21-19-7-2-1-6-18(19)20-9-8-16(24(25)26)14-22(20)21/h1-9,12-14H,10-11,23H2
InChIKeyXEXNIJNFCSCXGZ-UHFFFAOYSA-N
MW358.40 g/mol
LogP4.50
Rot. Bonds5

About 2-[3-[(2-nitrofluoren-9-ylidene)methyl]phenoxy]ethanamine

2-[3-[(2-nitrofluoren-9-ylidene)methyl]phenoxy]ethanamine (PubChem CID 123915236) has the molecular formula C22H18N2O3 and a molecular weight of 358.40 g/mol. Its IUPAC name is 2-[3-[(2-nitrofluoren-9-ylidene)methyl]phenoxy]ethanamine.

Molecular Properties

Compound Name2-[3-[(2-nitrofluoren-9-ylidene)methyl]phenoxy]ethanamine
PubChem CID123915236
Molecular FormulaC22H18N2O3
Molecular Weight358.40 g/mol
Exact Mass358.13
IUPAC Name2-[3-[(2-nitrofluoren-9-ylidene)methyl]phenoxy]ethanamine
SMILESNCCOc1cccc(C=C2c3ccccc3-c3ccc([N+](=O)[O-])cc32)c1
InChIInChI=1S/C22H18N2O3/c23-10-11-27-17-5-3-4-15(12-17)13-21-19-7-2-1-6-18(19)20-9-8-16(24(25)26)14-22(20)21/h1-9,12-14H,10-11,23H2
InChIKeyXEXNIJNFCSCXGZ-UHFFFAOYSA-N
XLogP4.50
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 54.50
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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-nitrofluoren-9-ylidene)methyl]phenoxy]ethanamine?
The IUPAC name of 2-[3-[(2-nitrofluoren-9-ylidene)methyl]phenoxy]ethanamine (CID 123915236) is 2-[3-[(2-nitrofluoren-9-ylidene)methyl]phenoxy]ethanamine.
What is the SMILES notation for 2-[3-[(2-nitrofluoren-9-ylidene)methyl]phenoxy]ethanamine?
The canonical SMILES for 2-[3-[(2-nitrofluoren-9-ylidene)methyl]phenoxy]ethanamine is NCCOc1cccc(C=C2c3ccccc3-c3ccc([N+](=O)[O-])cc32)c1.
What is the InChIKey of 2-[3-[(2-nitrofluoren-9-ylidene)methyl]phenoxy]ethanamine?
The InChIKey is XEXNIJNFCSCXGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O3/c23-10-11-27-17-5-3-4-15(12-17)13-21-19-7-2-1-6-18(19)20-9-8-16(24(25)26)14-22(20)21/h1-9,12-14H,10-11,23H2.
What are the key properties of 2-[3-[(2-nitrofluoren-9-ylidene)methyl]phenoxy]ethanamine?
2-[3-[(2-nitrofluoren-9-ylidene)methyl]phenoxy]ethanamine has a molecular weight of 358.40 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-nitrofluoren-9-ylidene)methyl]phenoxy]ethanamine is sourced from PubChem (CID 123915236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).