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

C23H23BrClFN2O3 — CID 66535405

IUPACN-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-pyridin-2-yloxypropan-1-amine
SMILESCOc1cc(CNCCCOc2ccccn2)c(Br)cc1OCc1ccc(F)cc1Cl
InChIInChI=1S/C23H23BrClFN2O3/c1-29-21-11-17(14-27-8-4-10-30-23-5-2-3-9-28-23)19(24)13-22(21)31-15-16-6-7-18(26)12-20(16)25/h2-3,5-7,9,11-13,27H,4,8,10,14-15H2,1H3
InChIKeyZZJGDLOABHQDAG-UHFFFAOYSA-N
MW509.80 g/mol
LogP5.78
Rot. Bonds11

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

N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-pyridin-2-yloxypropan-1-amine (PubChem CID 66535405) has the molecular formula C23H23BrClFN2O3 and a molecular weight of 509.80 g/mol. Its IUPAC name is N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-pyridin-2-yloxypropan-1-amine.

Molecular Properties

Compound NameN-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-pyridin-2-yloxypropan-1-amine
PubChem CID66535405
Molecular FormulaC23H23BrClFN2O3
Molecular Weight509.80 g/mol
Exact Mass508.06
IUPAC NameN-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-pyridin-2-yloxypropan-1-amine
SMILESCOc1cc(CNCCCOc2ccccn2)c(Br)cc1OCc1ccc(F)cc1Cl
InChIInChI=1S/C23H23BrClFN2O3/c1-29-21-11-17(14-27-8-4-10-30-23-5-2-3-9-28-23)19(24)13-22(21)31-15-16-6-7-18(26)12-20(16)25/h2-3,5-7,9,11-13,27H,4,8,10,14-15H2,1H3
InChIKeyZZJGDLOABHQDAG-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'}

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Related Compounds

CID 4719406
CID 4719406
CID 11948807
CID 11948807
CID 1817855
CID 1817855
CID 1818019
CID 1818019
CID 2980469
CID 2980469
CID 3162171
CID 3162171
CID 4719731
CID 4719731
CID 16682304
CID 16682304
CID 4718393
CID 4718393
CID 42198775
CID 42198775
CID 979901
CID 979901
CID 2966759
CID 2966759

Frequently Asked Questions

What is the IUPAC name of N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-pyridin-2-yloxypropan-1-amine?
The IUPAC name of N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-pyridin-2-yloxypropan-1-amine (CID 66535405) is N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-pyridin-2-yloxypropan-1-amine.
What is the SMILES notation for N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-pyridin-2-yloxypropan-1-amine?
The canonical SMILES for N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-pyridin-2-yloxypropan-1-amine is COc1cc(CNCCCOc2ccccn2)c(Br)cc1OCc1ccc(F)cc1Cl.
What is the InChIKey of N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-pyridin-2-yloxypropan-1-amine?
The InChIKey is ZZJGDLOABHQDAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrClFN2O3/c1-29-21-11-17(14-27-8-4-10-30-23-5-2-3-9-28-23)19(24)13-22(21)31-15-16-6-7-18(26)12-20(16)25/h2-3,5-7,9,11-13,27H,4,8,10,14-15H2,1H3.
What are the key properties of N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-pyridin-2-yloxypropan-1-amine?
N-[[2-bromo-4-[(2-chloro-4-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-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-pyridin-2-yloxypropan-1-amine is sourced from PubChem (CID 66535405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).