(1R)-N-[(3-bromo-4-fluorophenyl)methyl]-1-(3-methoxyphenyl)ethanamine

C16H17BrFNO — CID 81376213

IUPAC(1R)-N-[(3-bromo-4-fluorophenyl)methyl]-1-(3-methoxyphenyl)ethanamine
SMILESCOc1cccc([C@@H](C)NCc2ccc(F)c(Br)c2)c1
InChIInChI=1S/C16H17BrFNO/c1-11(13-4-3-5-14(9-13)20-2)19-10-12-6-7-16(18)15(17)8-12/h3-9,11,19H,10H2,1-2H3/t11-/m1/s1
InChIKeyTYNMTQCOKDJFET-LLVKDONJSA-N
MW338.22 g/mol
LogP4.45
Rot. Bonds5

About (1R)-N-[(3-bromo-4-fluorophenyl)methyl]-1-(3-methoxyphenyl)ethanamine

(1R)-N-[(3-bromo-4-fluorophenyl)methyl]-1-(3-methoxyphenyl)ethanamine (PubChem CID 81376213) has the molecular formula C16H17BrFNO and a molecular weight of 338.22 g/mol. Its IUPAC name is (1R)-N-[(3-bromo-4-fluorophenyl)methyl]-1-(3-methoxyphenyl)ethanamine.

Molecular Properties

Compound Name(1R)-N-[(3-bromo-4-fluorophenyl)methyl]-1-(3-methoxyphenyl)ethanamine
PubChem CID81376213
Molecular FormulaC16H17BrFNO
Molecular Weight338.22 g/mol
Exact Mass337.05
IUPAC Name(1R)-N-[(3-bromo-4-fluorophenyl)methyl]-1-(3-methoxyphenyl)ethanamine
SMILESCOc1cccc([C@@H](C)NCc2ccc(F)c(Br)c2)c1
InChIInChI=1S/C16H17BrFNO/c1-11(13-4-3-5-14(9-13)20-2)19-10-12-6-7-16(18)15(17)8-12/h3-9,11,19H,10H2,1-2H3/t11-/m1/s1
InChIKeyTYNMTQCOKDJFET-LLVKDONJSA-N
XLogP4.45
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.22
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1R)-N-[(4-bromo-3-fluorophenyl)methyl]-1-(3-methoxyphenyl)ethanamine
CID 81437346
(1R)-N-[(3,4-difluorophenyl)methyl]-1-(3-methoxyphenyl)ethanamine
CID 81376127
(1R)-N-[(3-bromo-5-fluorophenyl)methyl]-1-(3-methoxyphenyl)ethanamine
CID 81373751
(1S)-N-[(2,6-difluorophenyl)methyl]-1-(3-methoxyphenyl)ethanamine
CID 81376003
N-[1-(3-bromo-4-fluorophenyl)ethyl]-1-(3-methoxyphenyl)ethanamine
CID 60944542
(1R)-N-[(3,4-dichlorophenyl)methyl]-1-(3-methoxyphenyl)ethanamine
CID 81376275
(1R)-N-[(4-bromo-2-fluorophenyl)methyl]-1-(3-methoxyphenyl)ethanamine
CID 81376064
N-[[3-(2-fluorophenyl)phenyl]methyl]-1-(3-methoxyphenyl)ethanamine
CID 22391318
(1S)-1-(3-chlorophenyl)-N-[(3-methoxyphenyl)methyl]ethanamine
CID 28649457
(1R)-1-(3-chlorophenyl)-N-[(3-methoxyphenyl)methyl]ethanamine
CID 28649459
(1R)-N-[(2-bromophenyl)methyl]-1-(3-methoxyphenyl)ethanamine
CID 81376650
(1S)-N-[(2-bromo-5-methoxyphenyl)methyl]-1-(3-methoxyphenyl)ethanamine
CID 81354425

Frequently Asked Questions

What is the IUPAC name of (1R)-N-[(3-bromo-4-fluorophenyl)methyl]-1-(3-methoxyphenyl)ethanamine?
The IUPAC name of (1R)-N-[(3-bromo-4-fluorophenyl)methyl]-1-(3-methoxyphenyl)ethanamine (CID 81376213) is (1R)-N-[(3-bromo-4-fluorophenyl)methyl]-1-(3-methoxyphenyl)ethanamine.
What is the SMILES notation for (1R)-N-[(3-bromo-4-fluorophenyl)methyl]-1-(3-methoxyphenyl)ethanamine?
The canonical SMILES for (1R)-N-[(3-bromo-4-fluorophenyl)methyl]-1-(3-methoxyphenyl)ethanamine is COc1cccc([C@@H](C)NCc2ccc(F)c(Br)c2)c1.
What is the InChIKey of (1R)-N-[(3-bromo-4-fluorophenyl)methyl]-1-(3-methoxyphenyl)ethanamine?
The InChIKey is TYNMTQCOKDJFET-LLVKDONJSA-N. The full InChI is InChI=1S/C16H17BrFNO/c1-11(13-4-3-5-14(9-13)20-2)19-10-12-6-7-16(18)15(17)8-12/h3-9,11,19H,10H2,1-2H3/t11-/m1/s1.
What are the key properties of (1R)-N-[(3-bromo-4-fluorophenyl)methyl]-1-(3-methoxyphenyl)ethanamine?
(1R)-N-[(3-bromo-4-fluorophenyl)methyl]-1-(3-methoxyphenyl)ethanamine has a molecular weight of 338.22 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-[(3-bromo-4-fluorophenyl)methyl]-1-(3-methoxyphenyl)ethanamine is sourced from PubChem (CID 81376213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).