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

C21H21FN2O — CID 19079352

IUPACN-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-3-phenoxypropan-1-amine
SMILESFc1ccc(-c2cncc(CNCCCOc3ccccc3)c2)cc1
InChIInChI=1S/C21H21FN2O/c22-20-9-7-18(8-10-20)19-13-17(15-24-16-19)14-23-11-4-12-25-21-5-2-1-3-6-21/h1-3,5-10,13,15-16,23H,4,11-12,14H2
InChIKeyNVUFBYBMWUYZHK-UHFFFAOYSA-N
MW336.41 g/mol
LogP4.45
Rot. Bonds8

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

N-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-3-phenoxypropan-1-amine (PubChem CID 19079352) has the molecular formula C21H21FN2O and a molecular weight of 336.41 g/mol. Its IUPAC name is N-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-3-phenoxypropan-1-amine.

Molecular Properties

Compound NameN-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-3-phenoxypropan-1-amine
PubChem CID19079352
Molecular FormulaC21H21FN2O
Molecular Weight336.41 g/mol
Exact Mass336.16
IUPAC NameN-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-3-phenoxypropan-1-amine
SMILESFc1ccc(-c2cncc(CNCCCOc3ccccc3)c2)cc1
InChIInChI=1S/C21H21FN2O/c22-20-9-7-18(8-10-20)19-13-17(15-24-16-19)14-23-11-4-12-25-21-5-2-1-3-6-21/h1-3,5-10,13,15-16,23H,4,11-12,14H2
InChIKeyNVUFBYBMWUYZHK-UHFFFAOYSA-N
XLogP4.45
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 54.45
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]-3-phenoxypropan-1-amine?
The IUPAC name of N-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-3-phenoxypropan-1-amine (CID 19079352) is N-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-3-phenoxypropan-1-amine.
What is the SMILES notation for N-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-3-phenoxypropan-1-amine?
The canonical SMILES for N-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-3-phenoxypropan-1-amine is Fc1ccc(-c2cncc(CNCCCOc3ccccc3)c2)cc1.
What is the InChIKey of N-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-3-phenoxypropan-1-amine?
The InChIKey is NVUFBYBMWUYZHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O/c22-20-9-7-18(8-10-20)19-13-17(15-24-16-19)14-23-11-4-12-25-21-5-2-1-3-6-21/h1-3,5-10,13,15-16,23H,4,11-12,14H2.
What are the key properties of N-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-3-phenoxypropan-1-amine?
N-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-3-phenoxypropan-1-amine has a molecular weight of 336.41 g/mol, XLogP of 4.45, 8 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]-3-phenoxypropan-1-amine is sourced from PubChem (CID 19079352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).