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

C24H25BrClFN2O3 — CID 66533625

IUPACN-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-pyridin-2-yloxypropan-1-amine
SMILESCCOc1cc(CNCCCOc2ccccn2)c(Br)cc1OCc1ccc(F)cc1Cl
InChIInChI=1S/C24H25BrClFN2O3/c1-2-30-22-12-18(15-28-9-5-11-31-24-6-3-4-10-29-24)20(25)14-23(22)32-16-17-7-8-19(27)13-21(17)26/h3-4,6-8,10,12-14,28H,2,5,9,11,15-16H2,1H3
InChIKeyPHBPGHLFOZLTSS-UHFFFAOYSA-N
MW523.83 g/mol
LogP6.17
Rot. Bonds12

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

N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-pyridin-2-yloxypropan-1-amine (PubChem CID 66533625) has the molecular formula C24H25BrClFN2O3 and a molecular weight of 523.83 g/mol. Its IUPAC name is N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-pyridin-2-yloxypropan-1-amine.

Molecular Properties

Compound NameN-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-pyridin-2-yloxypropan-1-amine
PubChem CID66533625
Molecular FormulaC24H25BrClFN2O3
Molecular Weight523.83 g/mol
Exact Mass522.07
IUPAC NameN-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-pyridin-2-yloxypropan-1-amine
SMILESCCOc1cc(CNCCCOc2ccccn2)c(Br)cc1OCc1ccc(F)cc1Cl
InChIInChI=1S/C24H25BrClFN2O3/c1-2-30-22-12-18(15-28-9-5-11-31-24-6-3-4-10-29-24)20(25)14-23(22)32-16-17-7-8-19(27)13-21(17)26/h3-4,6-8,10,12-14,28H,2,5,9,11,15-16H2,1H3
InChIKeyPHBPGHLFOZLTSS-UHFFFAOYSA-N
XLogP6.17
TPSA52.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.83
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-pyridin-2-yloxypropan-1-amine?
The IUPAC name of N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-pyridin-2-yloxypropan-1-amine (CID 66533625) is N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-pyridin-2-yloxypropan-1-amine.
What is the SMILES notation for N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-pyridin-2-yloxypropan-1-amine?
The canonical SMILES for N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-pyridin-2-yloxypropan-1-amine is CCOc1cc(CNCCCOc2ccccn2)c(Br)cc1OCc1ccc(F)cc1Cl.
What is the InChIKey of N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-pyridin-2-yloxypropan-1-amine?
The InChIKey is PHBPGHLFOZLTSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BrClFN2O3/c1-2-30-22-12-18(15-28-9-5-11-31-24-6-3-4-10-29-24)20(25)14-23(22)32-16-17-7-8-19(27)13-21(17)26/h3-4,6-8,10,12-14,28H,2,5,9,11,15-16H2,1H3.
What are the key properties of N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-pyridin-2-yloxypropan-1-amine?
N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-pyridin-2-yloxypropan-1-amine has a molecular weight of 523.83 g/mol, XLogP of 6.17, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-pyridin-2-yloxypropan-1-amine is sourced from PubChem (CID 66533625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).