N-[[5-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methyl]-3-pyridin-2-yloxypropan-1-amine

C22H21BrClFN2O2 — CID 66526285

IUPACN-[[5-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methyl]-3-pyridin-2-yloxypropan-1-amine
SMILESFc1ccc(COc2ccc(Br)cc2CNCCCOc2ccccn2)c(Cl)c1
InChIInChI=1S/C22H21BrClFN2O2/c23-18-6-8-21(29-15-16-5-7-19(25)13-20(16)24)17(12-18)14-26-9-3-11-28-22-4-1-2-10-27-22/h1-2,4-8,10,12-13,26H,3,9,11,14-15H2
InChIKeyCAHXKHYYUKNKSZ-UHFFFAOYSA-N
MW479.78 g/mol
LogP5.77
Rot. Bonds10

About N-[[5-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methyl]-3-pyridin-2-yloxypropan-1-amine

N-[[5-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methyl]-3-pyridin-2-yloxypropan-1-amine (PubChem CID 66526285) has the molecular formula C22H21BrClFN2O2 and a molecular weight of 479.78 g/mol. Its IUPAC name is N-[[5-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methyl]-3-pyridin-2-yloxypropan-1-amine.

Molecular Properties

Compound NameN-[[5-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methyl]-3-pyridin-2-yloxypropan-1-amine
PubChem CID66526285
Molecular FormulaC22H21BrClFN2O2
Molecular Weight479.78 g/mol
Exact Mass478.05
IUPAC NameN-[[5-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methyl]-3-pyridin-2-yloxypropan-1-amine
SMILESFc1ccc(COc2ccc(Br)cc2CNCCCOc2ccccn2)c(Cl)c1
InChIInChI=1S/C22H21BrClFN2O2/c23-18-6-8-21(29-15-16-5-7-19(25)13-20(16)24)17(12-18)14-26-9-3-11-28-22-4-1-2-10-27-22/h1-2,4-8,10,12-13,26H,3,9,11,14-15H2
InChIKeyCAHXKHYYUKNKSZ-UHFFFAOYSA-N
XLogP5.77
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.78
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methyl]-3-pyridin-2-yloxypropan-1-amine?
The IUPAC name of N-[[5-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methyl]-3-pyridin-2-yloxypropan-1-amine (CID 66526285) is N-[[5-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methyl]-3-pyridin-2-yloxypropan-1-amine.
What is the SMILES notation for N-[[5-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methyl]-3-pyridin-2-yloxypropan-1-amine?
The canonical SMILES for N-[[5-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methyl]-3-pyridin-2-yloxypropan-1-amine is Fc1ccc(COc2ccc(Br)cc2CNCCCOc2ccccn2)c(Cl)c1.
What is the InChIKey of N-[[5-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methyl]-3-pyridin-2-yloxypropan-1-amine?
The InChIKey is CAHXKHYYUKNKSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrClFN2O2/c23-18-6-8-21(29-15-16-5-7-19(25)13-20(16)24)17(12-18)14-26-9-3-11-28-22-4-1-2-10-27-22/h1-2,4-8,10,12-13,26H,3,9,11,14-15H2.
What are the key properties of N-[[5-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methyl]-3-pyridin-2-yloxypropan-1-amine?
N-[[5-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methyl]-3-pyridin-2-yloxypropan-1-amine has a molecular weight of 479.78 g/mol, XLogP of 5.77, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methyl]-3-pyridin-2-yloxypropan-1-amine is sourced from PubChem (CID 66526285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).