4-[2-[(2-nitrofluoren-9-ylidene)methyl]phenoxy]butan-1-amine

C24H22N2O3 — CID 123749389

IUPAC4-[2-[(2-nitrofluoren-9-ylidene)methyl]phenoxy]butan-1-amine
SMILESNCCCCOc1ccccc1C=C1c2ccccc2-c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C24H22N2O3/c25-13-5-6-14-29-24-10-4-1-7-17(24)15-22-20-9-3-2-8-19(20)21-12-11-18(26(27)28)16-23(21)22/h1-4,7-12,15-16H,5-6,13-14,25H2
InChIKeyAQQAEEXPUWNESQ-UHFFFAOYSA-N
MW386.45 g/mol
LogP5.28
Rot. Bonds7

About 4-[2-[(2-nitrofluoren-9-ylidene)methyl]phenoxy]butan-1-amine

4-[2-[(2-nitrofluoren-9-ylidene)methyl]phenoxy]butan-1-amine (PubChem CID 123749389) has the molecular formula C24H22N2O3 and a molecular weight of 386.45 g/mol. Its IUPAC name is 4-[2-[(2-nitrofluoren-9-ylidene)methyl]phenoxy]butan-1-amine.

Molecular Properties

Compound Name4-[2-[(2-nitrofluoren-9-ylidene)methyl]phenoxy]butan-1-amine
PubChem CID123749389
Molecular FormulaC24H22N2O3
Molecular Weight386.45 g/mol
Exact Mass386.16
IUPAC Name4-[2-[(2-nitrofluoren-9-ylidene)methyl]phenoxy]butan-1-amine
SMILESNCCCCOc1ccccc1C=C1c2ccccc2-c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C24H22N2O3/c25-13-5-6-14-29-24-10-4-1-7-17(24)15-22-20-9-3-2-8-19(20)21-12-11-18(26(27)28)16-23(21)22/h1-4,7-12,15-16H,5-6,13-14,25H2
InChIKeyAQQAEEXPUWNESQ-UHFFFAOYSA-N
XLogP5.28
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.45
LogP ≤ 55.28
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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2-nitrofluoren-9-ylidene)methyl]phenoxy]butan-1-amine?
The IUPAC name of 4-[2-[(2-nitrofluoren-9-ylidene)methyl]phenoxy]butan-1-amine (CID 123749389) is 4-[2-[(2-nitrofluoren-9-ylidene)methyl]phenoxy]butan-1-amine.
What is the SMILES notation for 4-[2-[(2-nitrofluoren-9-ylidene)methyl]phenoxy]butan-1-amine?
The canonical SMILES for 4-[2-[(2-nitrofluoren-9-ylidene)methyl]phenoxy]butan-1-amine is NCCCCOc1ccccc1C=C1c2ccccc2-c2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 4-[2-[(2-nitrofluoren-9-ylidene)methyl]phenoxy]butan-1-amine?
The InChIKey is AQQAEEXPUWNESQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O3/c25-13-5-6-14-29-24-10-4-1-7-17(24)15-22-20-9-3-2-8-19(20)21-12-11-18(26(27)28)16-23(21)22/h1-4,7-12,15-16H,5-6,13-14,25H2.
What are the key properties of 4-[2-[(2-nitrofluoren-9-ylidene)methyl]phenoxy]butan-1-amine?
4-[2-[(2-nitrofluoren-9-ylidene)methyl]phenoxy]butan-1-amine has a molecular weight of 386.45 g/mol, XLogP of 5.28, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2-nitrofluoren-9-ylidene)methyl]phenoxy]butan-1-amine is sourced from PubChem (CID 123749389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).