N-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-4-phenoxybutan-1-amine

C22H23FN2O — CID 19079512

IUPACN-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-4-phenoxybutan-1-amine
SMILESFc1ccc(-c2cncc(CNCCCCOc3ccccc3)c2)cc1
InChIInChI=1S/C22H23FN2O/c23-21-10-8-19(9-11-21)20-14-18(16-25-17-20)15-24-12-4-5-13-26-22-6-2-1-3-7-22/h1-3,6-11,14,16-17,24H,4-5,12-13,15H2
InChIKeyCJRVCXAOQNOOOK-UHFFFAOYSA-N
MW350.44 g/mol
LogP4.84
Rot. Bonds9

About N-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-4-phenoxybutan-1-amine

N-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-4-phenoxybutan-1-amine (PubChem CID 19079512) has the molecular formula C22H23FN2O and a molecular weight of 350.44 g/mol. Its IUPAC name is N-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-4-phenoxybutan-1-amine.

Molecular Properties

Compound NameN-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-4-phenoxybutan-1-amine
PubChem CID19079512
Molecular FormulaC22H23FN2O
Molecular Weight350.44 g/mol
Exact Mass350.18
IUPAC NameN-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-4-phenoxybutan-1-amine
SMILESFc1ccc(-c2cncc(CNCCCCOc3ccccc3)c2)cc1
InChIInChI=1S/C22H23FN2O/c23-21-10-8-19(9-11-21)20-14-18(16-25-17-20)15-24-12-4-5-13-26-22-6-2-1-3-7-22/h1-3,6-11,14,16-17,24H,4-5,12-13,15H2
InChIKeyCJRVCXAOQNOOOK-UHFFFAOYSA-N
XLogP4.84
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-4-phenoxybutan-1-amine?
The IUPAC name of N-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-4-phenoxybutan-1-amine (CID 19079512) is N-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-4-phenoxybutan-1-amine.
What is the SMILES notation for N-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-4-phenoxybutan-1-amine?
The canonical SMILES for N-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-4-phenoxybutan-1-amine is Fc1ccc(-c2cncc(CNCCCCOc3ccccc3)c2)cc1.
What is the InChIKey of N-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-4-phenoxybutan-1-amine?
The InChIKey is CJRVCXAOQNOOOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O/c23-21-10-8-19(9-11-21)20-14-18(16-25-17-20)15-24-12-4-5-13-26-22-6-2-1-3-7-22/h1-3,6-11,14,16-17,24H,4-5,12-13,15H2.
What are the key properties of N-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-4-phenoxybutan-1-amine?
N-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-4-phenoxybutan-1-amine has a molecular weight of 350.44 g/mol, XLogP of 4.84, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-4-phenoxybutan-1-amine is sourced from PubChem (CID 19079512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).