N-[[2-bromo-4-(methylaminomethyl)phenyl]methyl]-N-ethyl-3-fluoroaniline

C17H20BrFN2 — CID 102770073

IUPACN-[[2-bromo-4-(methylaminomethyl)phenyl]methyl]-N-ethyl-3-fluoroaniline
SMILESCCN(Cc1ccc(CNC)cc1Br)c1cccc(F)c1
InChIInChI=1S/C17H20BrFN2/c1-3-21(16-6-4-5-15(19)10-16)12-14-8-7-13(11-20-2)9-17(14)18/h4-10,20H,3,11-12H2,1-2H3
InChIKeyCHUVIRGYLHWITM-UHFFFAOYSA-N
MW351.26 g/mol
LogP4.33
Rot. Bonds6

About N-[[2-bromo-4-(methylaminomethyl)phenyl]methyl]-N-ethyl-3-fluoroaniline

N-[[2-bromo-4-(methylaminomethyl)phenyl]methyl]-N-ethyl-3-fluoroaniline (PubChem CID 102770073) has the molecular formula C17H20BrFN2 and a molecular weight of 351.26 g/mol. Its IUPAC name is N-[[2-bromo-4-(methylaminomethyl)phenyl]methyl]-N-ethyl-3-fluoroaniline.

Molecular Properties

Compound NameN-[[2-bromo-4-(methylaminomethyl)phenyl]methyl]-N-ethyl-3-fluoroaniline
PubChem CID102770073
Molecular FormulaC17H20BrFN2
Molecular Weight351.26 g/mol
Exact Mass350.08
IUPAC NameN-[[2-bromo-4-(methylaminomethyl)phenyl]methyl]-N-ethyl-3-fluoroaniline
SMILESCCN(Cc1ccc(CNC)cc1Br)c1cccc(F)c1
InChIInChI=1S/C17H20BrFN2/c1-3-21(16-6-4-5-15(19)10-16)12-14-8-7-13(11-20-2)9-17(14)18/h4-10,20H,3,11-12H2,1-2H3
InChIKeyCHUVIRGYLHWITM-UHFFFAOYSA-N
XLogP4.33
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.26
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-4-[(N-ethyl-3-fluoroanilino)methyl]phenol
CID 82981518
N-ethyl-3-fluoro-N-[[5-methyl-4-(methylaminomethyl)furan-2-yl]methyl]aniline
CID 62428658
N-[[2-bromo-4-(methylaminomethyl)phenyl]methyl]-N,3-dimethylaniline
CID 102770280
N-ethyl-N-(3-fluorophenyl)-2-methyl-4-(methylaminomethyl)aniline
CID 62122777
2-[(N-ethyl-3-fluoroanilino)methyl]-5-fluoroaniline
CID 64767821
N-ethyl-N-[[2-fluoro-5-(methylaminomethyl)phenyl]methyl]-4-methylaniline
CID 107454589
1-[3-bromo-4-[[methyl-[(4-methylphenyl)methyl]amino]methyl]phenyl]-N-methylmethanamine
CID 102769304
3-fluoro-N-[[2-methoxy-5-(methylaminomethyl)phenyl]methyl]-N-methylaniline
CID 62019120
N-[(3-bromothiophen-2-yl)methyl]-N-ethyl-3-fluoroaniline
CID 63457156
N-[[2-bromo-4-(methylaminomethyl)phenyl]methyl]-N,4-dimethylaniline
CID 102770113
N'-[[2-bromo-4-(methylaminomethyl)phenyl]methyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine
CID 102997500
1-[3-bromo-4-[[methyl-[(6-methyl-2-pyridinyl)methyl]amino]methyl]phenyl]-N-methylmethanamine
CID 102771609

Frequently Asked Questions

What is the IUPAC name of N-[[2-bromo-4-(methylaminomethyl)phenyl]methyl]-N-ethyl-3-fluoroaniline?
The IUPAC name of N-[[2-bromo-4-(methylaminomethyl)phenyl]methyl]-N-ethyl-3-fluoroaniline (CID 102770073) is N-[[2-bromo-4-(methylaminomethyl)phenyl]methyl]-N-ethyl-3-fluoroaniline.
What is the SMILES notation for N-[[2-bromo-4-(methylaminomethyl)phenyl]methyl]-N-ethyl-3-fluoroaniline?
The canonical SMILES for N-[[2-bromo-4-(methylaminomethyl)phenyl]methyl]-N-ethyl-3-fluoroaniline is CCN(Cc1ccc(CNC)cc1Br)c1cccc(F)c1.
What is the InChIKey of N-[[2-bromo-4-(methylaminomethyl)phenyl]methyl]-N-ethyl-3-fluoroaniline?
The InChIKey is CHUVIRGYLHWITM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrFN2/c1-3-21(16-6-4-5-15(19)10-16)12-14-8-7-13(11-20-2)9-17(14)18/h4-10,20H,3,11-12H2,1-2H3.
What are the key properties of N-[[2-bromo-4-(methylaminomethyl)phenyl]methyl]-N-ethyl-3-fluoroaniline?
N-[[2-bromo-4-(methylaminomethyl)phenyl]methyl]-N-ethyl-3-fluoroaniline has a molecular weight of 351.26 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-bromo-4-(methylaminomethyl)phenyl]methyl]-N-ethyl-3-fluoroaniline is sourced from PubChem (CID 102770073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).