N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-phenylethanamine

C23H23BrFNO2 — CID 2951532

IUPACN-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-phenylethanamine
SMILESCOc1cc(CNC(C)c2ccccc2)cc(Br)c1OCc1ccc(F)cc1
InChIInChI=1S/C23H23BrFNO2/c1-16(19-6-4-3-5-7-19)26-14-18-12-21(24)23(22(13-18)27-2)28-15-17-8-10-20(25)11-9-17/h3-13,16,26H,14-15H2,1-2H3
InChIKeyLOGJTFUBUPRCNQ-UHFFFAOYSA-N
MW444.34 g/mol
LogP6.03
Rot. Bonds8

About N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-phenylethanamine

N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-phenylethanamine (PubChem CID 2951532) has the molecular formula C23H23BrFNO2 and a molecular weight of 444.34 g/mol. Its IUPAC name is N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-phenylethanamine.

Molecular Properties

Compound NameN-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-phenylethanamine
PubChem CID2951532
Molecular FormulaC23H23BrFNO2
Molecular Weight444.34 g/mol
Exact Mass443.09
IUPAC NameN-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-phenylethanamine
SMILESCOc1cc(CNC(C)c2ccccc2)cc(Br)c1OCc1ccc(F)cc1
InChIInChI=1S/C23H23BrFNO2/c1-16(19-6-4-3-5-7-19)26-14-18-12-21(24)23(22(13-18)27-2)28-15-17-8-10-20(25)11-9-17/h3-13,16,26H,14-15H2,1-2H3
InChIKeyLOGJTFUBUPRCNQ-UHFFFAOYSA-N
XLogP6.03
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.34
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

CID 10311227
CID 10311227
CID 2169010
CID 2169010
CID 23723100
CID 23723100
CID 2962375
CID 2962375
CID 2962427
CID 2962427
CID 2984782
CID 2984782
CID 1807363
CID 1807363
CID 9824415
CID 9824415
CID 10127776
CID 10127776
CID 10174181
CID 10174181
CID 10174548
CID 10174548
CID 10288370
CID 10288370

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-phenylethanamine?
The IUPAC name of N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-phenylethanamine (CID 2951532) is N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-phenylethanamine.
What is the SMILES notation for N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-phenylethanamine?
The canonical SMILES for N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-phenylethanamine is COc1cc(CNC(C)c2ccccc2)cc(Br)c1OCc1ccc(F)cc1.
What is the InChIKey of N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-phenylethanamine?
The InChIKey is LOGJTFUBUPRCNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrFNO2/c1-16(19-6-4-3-5-7-19)26-14-18-12-21(24)23(22(13-18)27-2)28-15-17-8-10-20(25)11-9-17/h3-13,16,26H,14-15H2,1-2H3.
What are the key properties of N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-phenylethanamine?
N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-phenylethanamine has a molecular weight of 444.34 g/mol, XLogP of 6.03, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-phenylethanamine is sourced from PubChem (CID 2951532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).