N-[(5-bromo-2-methoxyphenyl)methyl]-1-(3-fluorophenyl)ethanamine

C16H17BrFNO — CID 43217110

IUPACN-[(5-bromo-2-methoxyphenyl)methyl]-1-(3-fluorophenyl)ethanamine
SMILESCOc1ccc(Br)cc1CNC(C)c1cccc(F)c1
InChIInChI=1S/C16H17BrFNO/c1-11(12-4-3-5-15(18)9-12)19-10-13-8-14(17)6-7-16(13)20-2/h3-9,11,19H,10H2,1-2H3
InChIKeyJXFVPFNUJLCSAF-UHFFFAOYSA-N
MW338.22 g/mol
LogP4.45
Rot. Bonds5

About N-[(5-bromo-2-methoxyphenyl)methyl]-1-(3-fluorophenyl)ethanamine

N-[(5-bromo-2-methoxyphenyl)methyl]-1-(3-fluorophenyl)ethanamine (PubChem CID 43217110) has the molecular formula C16H17BrFNO and a molecular weight of 338.22 g/mol. Its IUPAC name is N-[(5-bromo-2-methoxyphenyl)methyl]-1-(3-fluorophenyl)ethanamine.

Molecular Properties

Compound NameN-[(5-bromo-2-methoxyphenyl)methyl]-1-(3-fluorophenyl)ethanamine
PubChem CID43217110
Molecular FormulaC16H17BrFNO
Molecular Weight338.22 g/mol
Exact Mass337.05
IUPAC NameN-[(5-bromo-2-methoxyphenyl)methyl]-1-(3-fluorophenyl)ethanamine
SMILESCOc1ccc(Br)cc1CNC(C)c1cccc(F)c1
InChIInChI=1S/C16H17BrFNO/c1-11(12-4-3-5-15(18)9-12)19-10-13-8-14(17)6-7-16(13)20-2/h3-9,11,19H,10H2,1-2H3
InChIKeyJXFVPFNUJLCSAF-UHFFFAOYSA-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

1-(3-fluorophenyl)-N-[(2-methoxy-5-methylphenyl)methyl]ethanamine
CID 43406776
(1R)-N-[(5-chloro-2-methoxyphenyl)methyl]-1-(3-fluorophenyl)ethanamine
CID 81368416
N-[(5-bromo-2-methoxyphenyl)methyl]-1-(2,6-difluorophenyl)ethanamine
CID 60946076
(1S)-N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-(3-fluorophenyl)ethanamine
CID 81352021
N-[(4-bromo-2-chlorophenyl)methyl]-1-(3-fluorophenyl)ethanamine
CID 115598223
(1S)-N-[(5-bromo-2-methoxyphenyl)methyl]-1-(4-methylphenyl)ethanamine
CID 81349676
N-[(5-bromo-2-methoxyphenyl)methyl]-1-(4-methylphenyl)ethanamine
CID 60945297
(1S)-N-[(5-bromo-2-methoxyphenyl)methyl]-1-pyridin-3-ylethanamine
CID 78950918
N-[(2,4-dimethoxyphenyl)methyl]-1-(3-fluorophenyl)ethanamine
CID 43182657
N-[(5-bromo-2-fluorophenyl)methyl]-1-(3-bromo-4-methoxyphenyl)ethanamine
CID 43230890
(1S)-1-(3-bromophenyl)-N-[(2,5-difluorophenyl)methyl]ethanamine
CID 81381728
1-(3-fluorophenyl)-N-[(4-methoxy-3-methylphenyl)methyl]ethanamine
CID 43233112

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-methoxyphenyl)methyl]-1-(3-fluorophenyl)ethanamine?
The IUPAC name of N-[(5-bromo-2-methoxyphenyl)methyl]-1-(3-fluorophenyl)ethanamine (CID 43217110) is N-[(5-bromo-2-methoxyphenyl)methyl]-1-(3-fluorophenyl)ethanamine.
What is the SMILES notation for N-[(5-bromo-2-methoxyphenyl)methyl]-1-(3-fluorophenyl)ethanamine?
The canonical SMILES for N-[(5-bromo-2-methoxyphenyl)methyl]-1-(3-fluorophenyl)ethanamine is COc1ccc(Br)cc1CNC(C)c1cccc(F)c1.
What is the InChIKey of N-[(5-bromo-2-methoxyphenyl)methyl]-1-(3-fluorophenyl)ethanamine?
The InChIKey is JXFVPFNUJLCSAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrFNO/c1-11(12-4-3-5-15(18)9-12)19-10-13-8-14(17)6-7-16(13)20-2/h3-9,11,19H,10H2,1-2H3.
What are the key properties of N-[(5-bromo-2-methoxyphenyl)methyl]-1-(3-fluorophenyl)ethanamine?
N-[(5-bromo-2-methoxyphenyl)methyl]-1-(3-fluorophenyl)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 N-[(5-bromo-2-methoxyphenyl)methyl]-1-(3-fluorophenyl)ethanamine is sourced from PubChem (CID 43217110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).