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

C23H23BrClFN2O3 — CID 66525941

IUPACN-[[3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-pyridin-2-yloxyethanamine
SMILESCCOc1cc(CNCCOc2ccccn2)cc(Br)c1OCc1ccc(F)cc1Cl
InChIInChI=1S/C23H23BrClFN2O3/c1-2-29-21-12-16(14-27-9-10-30-22-5-3-4-8-28-22)11-19(24)23(21)31-15-17-6-7-18(26)13-20(17)25/h3-8,11-13,27H,2,9-10,14-15H2,1H3
InChIKeyZZLCMEGVFFYWPI-UHFFFAOYSA-N
MW509.80 g/mol
LogP5.78
Rot. Bonds11

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

N-[[3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-pyridin-2-yloxyethanamine (PubChem CID 66525941) has the molecular formula C23H23BrClFN2O3 and a molecular weight of 509.80 g/mol. Its IUPAC name is N-[[3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-pyridin-2-yloxyethanamine.

Molecular Properties

Compound NameN-[[3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-pyridin-2-yloxyethanamine
PubChem CID66525941
Molecular FormulaC23H23BrClFN2O3
Molecular Weight509.80 g/mol
Exact Mass508.06
IUPAC NameN-[[3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-pyridin-2-yloxyethanamine
SMILESCCOc1cc(CNCCOc2ccccn2)cc(Br)c1OCc1ccc(F)cc1Cl
InChIInChI=1S/C23H23BrClFN2O3/c1-2-29-21-12-16(14-27-9-10-30-22-5-3-4-8-28-22)11-19(24)23(21)31-15-17-6-7-18(26)13-20(17)25/h3-8,11-13,27H,2,9-10,14-15H2,1H3
InChIKeyZZLCMEGVFFYWPI-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

N-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-pyridin-2-yloxyethanamine
CID 66526110
N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-ethoxyphenyl]methyl]-3-pyridin-2-yloxypropan-1-amine
CID 66526211
N-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-pyridin-2-yloxyethanamine
CID 66526136
N-[(3-chloro-4,5-diethoxyphenyl)methyl]-2-pyridin-2-yloxyethanamine
CID 66526093
(2R)-N-[[3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-phenylbutan-2-amine
CID 51994477
N-[[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-2-pyridin-2-yloxyethanamine
CID 66525914
N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-2-pyridin-2-yloxyethanamine
CID 66526033
N-[[3-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-pyridin-2-yloxypropan-1-amine
CID 66526688
N-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-pyridin-2-yloxyethanamine
CID 66526025
N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]butan-1-amine;hydrochloride
CID 17289443
2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]ethanol
CID 2200479
N-[[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-3-pyridin-2-yloxypropan-1-amine
CID 124869858

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-pyridin-2-yloxyethanamine?
The IUPAC name of N-[[3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-pyridin-2-yloxyethanamine (CID 66525941) is N-[[3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-pyridin-2-yloxyethanamine.
What is the SMILES notation for N-[[3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-pyridin-2-yloxyethanamine?
The canonical SMILES for N-[[3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-pyridin-2-yloxyethanamine is CCOc1cc(CNCCOc2ccccn2)cc(Br)c1OCc1ccc(F)cc1Cl.
What is the InChIKey of N-[[3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-pyridin-2-yloxyethanamine?
The InChIKey is ZZLCMEGVFFYWPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrClFN2O3/c1-2-29-21-12-16(14-27-9-10-30-22-5-3-4-8-28-22)11-19(24)23(21)31-15-17-6-7-18(26)13-20(17)25/h3-8,11-13,27H,2,9-10,14-15H2,1H3.
What are the key properties of N-[[3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-pyridin-2-yloxyethanamine?
N-[[3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-pyridin-2-yloxyethanamine 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-[[3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-pyridin-2-yloxyethanamine is sourced from PubChem (CID 66525941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).