(1S)-1-[4-[(3-bromo-4-fluorophenyl)methoxy]-3-methoxyphenyl]ethanamine

C16H17BrFNO2 — CID 78930977

IUPAC(1S)-1-[4-[(3-bromo-4-fluorophenyl)methoxy]-3-methoxyphenyl]ethanamine
SMILESCOc1cc([C@H](C)N)ccc1OCc1ccc(F)c(Br)c1
InChIInChI=1S/C16H17BrFNO2/c1-10(19)12-4-6-15(16(8-12)20-2)21-9-11-3-5-14(18)13(17)7-11/h3-8,10H,9,19H2,1-2H3/t10-/m0/s1
InChIKeyNZBUNOIMYQNBIJ-JTQLQIEISA-N
MW354.22 g/mol
LogP4.20
Rot. Bonds5

About (1S)-1-[4-[(3-bromo-4-fluorophenyl)methoxy]-3-methoxyphenyl]ethanamine

(1S)-1-[4-[(3-bromo-4-fluorophenyl)methoxy]-3-methoxyphenyl]ethanamine (PubChem CID 78930977) has the molecular formula C16H17BrFNO2 and a molecular weight of 354.22 g/mol. Its IUPAC name is (1S)-1-[4-[(3-bromo-4-fluorophenyl)methoxy]-3-methoxyphenyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[4-[(3-bromo-4-fluorophenyl)methoxy]-3-methoxyphenyl]ethanamine
PubChem CID78930977
Molecular FormulaC16H17BrFNO2
Molecular Weight354.22 g/mol
Exact Mass353.04
IUPAC Name(1S)-1-[4-[(3-bromo-4-fluorophenyl)methoxy]-3-methoxyphenyl]ethanamine
SMILESCOc1cc([C@H](C)N)ccc1OCc1ccc(F)c(Br)c1
InChIInChI=1S/C16H17BrFNO2/c1-10(19)12-4-6-15(16(8-12)20-2)21-9-11-3-5-14(18)13(17)7-11/h3-8,10H,9,19H2,1-2H3/t10-/m0/s1
InChIKeyNZBUNOIMYQNBIJ-JTQLQIEISA-N
XLogP4.20
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.22
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[(4-bromo-2-fluorophenyl)methoxy]-3-methoxyphenyl]ethanamine
CID 60877895
(1R)-1-[4-[(3-bromo-4-methoxyphenyl)methoxy]phenyl]ethanamine
CID 78933056
(1R)-1-[2-[(3-bromo-4-fluorophenyl)methoxy]-5-methylphenyl]ethanamine
CID 78936734
(1R)-1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethanamine
CID 30110379
(1S)-1-[4-[(2,4-difluorophenyl)methoxy]-3-methoxyphenyl]ethanamine
CID 78930423
(1S)-1-[3-[(3-bromo-4-methoxyphenyl)methoxy]phenyl]ethanamine
CID 63368413
1-[5-bromo-2-[(3-bromo-4-fluorophenyl)methoxy]phenyl]ethanol
CID 63533533
(1S)-1-[4-[(5-bromothiophen-2-yl)methoxy]-3-methoxyphenyl]ethanamine
CID 78936514
1-[(4-fluorophenyl)methoxy]-2-methoxy-4-propan-2-ylbenzene
CID 130325597
3-[[4-(1-aminoethyl)-2-methoxyphenoxy]methyl]benzonitrile
CID 60878074
5-[(3-bromo-4-fluorophenoxy)methyl]-2-methoxyaniline
CID 83233823
(1R)-1-[4-(2-fluoroethoxy)-3-methoxyphenyl]ethanamine
CID 80699992

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-[(3-bromo-4-fluorophenyl)methoxy]-3-methoxyphenyl]ethanamine?
The IUPAC name of (1S)-1-[4-[(3-bromo-4-fluorophenyl)methoxy]-3-methoxyphenyl]ethanamine (CID 78930977) is (1S)-1-[4-[(3-bromo-4-fluorophenyl)methoxy]-3-methoxyphenyl]ethanamine.
What is the SMILES notation for (1S)-1-[4-[(3-bromo-4-fluorophenyl)methoxy]-3-methoxyphenyl]ethanamine?
The canonical SMILES for (1S)-1-[4-[(3-bromo-4-fluorophenyl)methoxy]-3-methoxyphenyl]ethanamine is COc1cc([C@H](C)N)ccc1OCc1ccc(F)c(Br)c1.
What is the InChIKey of (1S)-1-[4-[(3-bromo-4-fluorophenyl)methoxy]-3-methoxyphenyl]ethanamine?
The InChIKey is NZBUNOIMYQNBIJ-JTQLQIEISA-N. The full InChI is InChI=1S/C16H17BrFNO2/c1-10(19)12-4-6-15(16(8-12)20-2)21-9-11-3-5-14(18)13(17)7-11/h3-8,10H,9,19H2,1-2H3/t10-/m0/s1.
What are the key properties of (1S)-1-[4-[(3-bromo-4-fluorophenyl)methoxy]-3-methoxyphenyl]ethanamine?
(1S)-1-[4-[(3-bromo-4-fluorophenyl)methoxy]-3-methoxyphenyl]ethanamine has a molecular weight of 354.22 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[4-[(3-bromo-4-fluorophenyl)methoxy]-3-methoxyphenyl]ethanamine is sourced from PubChem (CID 78930977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).