N-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-pyridin-2-yloxypropan-1-amine

C23H23BrClFN2O3 — CID 66535409

IUPACN-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-pyridin-2-yloxypropan-1-amine
SMILESCOc1cc(CNCCCOc2ccccn2)c(Br)cc1OCc1c(F)cccc1Cl
InChIInChI=1S/C23H23BrClFN2O3/c1-29-21-12-16(14-27-9-5-11-30-23-8-2-3-10-28-23)18(24)13-22(21)31-15-17-19(25)6-4-7-20(17)26/h2-4,6-8,10,12-13,27H,5,9,11,14-15H2,1H3
InChIKeyWISYLUUPOZGEGT-UHFFFAOYSA-N
MW509.80 g/mol
LogP5.78
Rot. Bonds11

About N-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-pyridin-2-yloxypropan-1-amine

N-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-pyridin-2-yloxypropan-1-amine (PubChem CID 66535409) has the molecular formula C23H23BrClFN2O3 and a molecular weight of 509.80 g/mol. Its IUPAC name is N-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-pyridin-2-yloxypropan-1-amine.

Molecular Properties

Compound NameN-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-pyridin-2-yloxypropan-1-amine
PubChem CID66535409
Molecular FormulaC23H23BrClFN2O3
Molecular Weight509.80 g/mol
Exact Mass508.06
IUPAC NameN-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-pyridin-2-yloxypropan-1-amine
SMILESCOc1cc(CNCCCOc2ccccn2)c(Br)cc1OCc1c(F)cccc1Cl
InChIInChI=1S/C23H23BrClFN2O3/c1-29-21-12-16(14-27-9-5-11-30-23-8-2-3-10-28-23)18(24)13-22(21)31-15-17-19(25)6-4-7-20(17)26/h2-4,6-8,10,12-13,27H,5,9,11,14-15H2,1H3
InChIKeyWISYLUUPOZGEGT-UHFFFAOYSA-N
XLogP5.78
TPSA52.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.80
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-pyridin-2-yloxypropan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-pyridin-2-yloxypropan-1-amine?
The IUPAC name of N-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-pyridin-2-yloxypropan-1-amine (CID 66535409) is N-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-pyridin-2-yloxypropan-1-amine.
What is the SMILES notation for N-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-pyridin-2-yloxypropan-1-amine?
The canonical SMILES for N-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-pyridin-2-yloxypropan-1-amine is COc1cc(CNCCCOc2ccccn2)c(Br)cc1OCc1c(F)cccc1Cl.
What is the InChIKey of N-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-pyridin-2-yloxypropan-1-amine?
The InChIKey is WISYLUUPOZGEGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrClFN2O3/c1-29-21-12-16(14-27-9-5-11-30-23-8-2-3-10-28-23)18(24)13-22(21)31-15-17-19(25)6-4-7-20(17)26/h2-4,6-8,10,12-13,27H,5,9,11,14-15H2,1H3.
What are the key properties of N-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-pyridin-2-yloxypropan-1-amine?
N-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-pyridin-2-yloxypropan-1-amine has a molecular weight of 509.80 g/mol, XLogP of 5.78, 11 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-6-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-pyridin-2-yloxypropan-1-amine is sourced from PubChem (CID 66535409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).