(1S)-N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-phenylethanamine

C22H21BrFNO — CID 40761545

IUPAC(1S)-N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-phenylethanamine
SMILESC[C@H](NCc1cc(Br)ccc1OCc1ccccc1F)c1ccccc1
InChIInChI=1S/C22H21BrFNO/c1-16(17-7-3-2-4-8-17)25-14-19-13-20(23)11-12-22(19)26-15-18-9-5-6-10-21(18)24/h2-13,16,25H,14-15H2,1H3/t16-/m0/s1
InChIKeyZYBKZFFVQHDYBD-INIZCTEOSA-N
MW414.32 g/mol
LogP6.02
Rot. Bonds7

About (1S)-N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-phenylethanamine

(1S)-N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-phenylethanamine (PubChem CID 40761545) has the molecular formula C22H21BrFNO and a molecular weight of 414.32 g/mol. Its IUPAC name is (1S)-N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-phenylethanamine.

Molecular Properties

Compound Name(1S)-N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-phenylethanamine
PubChem CID40761545
Molecular FormulaC22H21BrFNO
Molecular Weight414.32 g/mol
Exact Mass413.08
IUPAC Name(1S)-N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-phenylethanamine
SMILESC[C@H](NCc1cc(Br)ccc1OCc1ccccc1F)c1ccccc1
InChIInChI=1S/C22H21BrFNO/c1-16(17-7-3-2-4-8-17)25-14-19-13-20(23)11-12-22(19)26-15-18-9-5-6-10-21(18)24/h2-13,16,25H,14-15H2,1H3/t16-/m0/s1
InChIKeyZYBKZFFVQHDYBD-INIZCTEOSA-N
XLogP6.02
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.32
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1S)-N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-phenylethanamine with MolForge

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Related Compounds

N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine;hydrochloride
CID 17291425
2-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylamino]-3-methylbutanoic acid
CID 66527653
2-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid
CID 66527664
(2R)-2-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylamino]butan-1-ol
CID 40727200
N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-3-methylbutan-1-amine;hydrochloride
CID 17210488
N-[[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]methyl]-1-phenylethanamine
CID 4715547
(1S)-N-[[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]methyl]-1-phenylethanamine
CID 40761543
N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-(2-fluorophenyl)ethanamine
CID 4718565
N-[[2-[(4-bromo-2-fluorophenoxy)methyl]phenyl]methyl]propan-2-amine
CID 62484259
4-bromo-2-(chloromethyl)-1-[(2-fluorophenyl)methoxy]benzene
CID 28981507
N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-(4-methylphenyl)methanamine;hydrochloride
CID 17332479
N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]octan-1-amine
CID 4722755

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-phenylethanamine?
The IUPAC name of (1S)-N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-phenylethanamine (CID 40761545) is (1S)-N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-phenylethanamine.
What is the SMILES notation for (1S)-N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-phenylethanamine?
The canonical SMILES for (1S)-N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-phenylethanamine is C[C@H](NCc1cc(Br)ccc1OCc1ccccc1F)c1ccccc1.
What is the InChIKey of (1S)-N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-phenylethanamine?
The InChIKey is ZYBKZFFVQHDYBD-INIZCTEOSA-N. The full InChI is InChI=1S/C22H21BrFNO/c1-16(17-7-3-2-4-8-17)25-14-19-13-20(23)11-12-22(19)26-15-18-9-5-6-10-21(18)24/h2-13,16,25H,14-15H2,1H3/t16-/m0/s1.
What are the key properties of (1S)-N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-phenylethanamine?
(1S)-N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-phenylethanamine has a molecular weight of 414.32 g/mol, XLogP of 6.02, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-phenylethanamine is sourced from PubChem (CID 40761545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).