3-bromo-2-[[1-(2-fluorophenyl)ethyl-methylamino]methyl]aniline

C16H18BrFN2 — CID 62980354

IUPAC3-bromo-2-[[1-(2-fluorophenyl)ethyl-methylamino]methyl]aniline
SMILESCC(c1ccccc1F)N(C)Cc1c(N)cccc1Br
InChIInChI=1S/C16H18BrFN2/c1-11(12-6-3-4-8-15(12)18)20(2)10-13-14(17)7-5-9-16(13)19/h3-9,11H,10,19H2,1-2H3
InChIKeyDZKPLOXHGRHNEQ-UHFFFAOYSA-N
MW337.24 g/mol
LogP4.36
Rot. Bonds4

About 3-bromo-2-[[1-(2-fluorophenyl)ethyl-methylamino]methyl]aniline

3-bromo-2-[[1-(2-fluorophenyl)ethyl-methylamino]methyl]aniline (PubChem CID 62980354) has the molecular formula C16H18BrFN2 and a molecular weight of 337.24 g/mol. Its IUPAC name is 3-bromo-2-[[1-(2-fluorophenyl)ethyl-methylamino]methyl]aniline.

Molecular Properties

Compound Name3-bromo-2-[[1-(2-fluorophenyl)ethyl-methylamino]methyl]aniline
PubChem CID62980354
Molecular FormulaC16H18BrFN2
Molecular Weight337.24 g/mol
Exact Mass336.06
IUPAC Name3-bromo-2-[[1-(2-fluorophenyl)ethyl-methylamino]methyl]aniline
SMILESCC(c1ccccc1F)N(C)Cc1c(N)cccc1Br
InChIInChI=1S/C16H18BrFN2/c1-11(12-6-3-4-8-15(12)18)20(2)10-13-14(17)7-5-9-16(13)19/h3-9,11H,10,19H2,1-2H3
InChIKeyDZKPLOXHGRHNEQ-UHFFFAOYSA-N
XLogP4.36
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.24
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-bromo-2-[[methyl(propan-2-yl)amino]methyl]aniline
CID 43349648
3-bromo-2-[[butan-2-yl(methyl)amino]methyl]aniline
CID 43272505
N-[(5-bromofuran-2-yl)methyl]-1-(2-fluorophenyl)-N-methylethanamine
CID 78897575
N-[(3-bromo-4-fluorophenyl)methyl]-1-(2-fluorophenyl)-N-methylethanamine
CID 63457680
4-fluoro-2-[[1-(2-fluorophenyl)ethyl-methylamino]methyl]aniline
CID 62980353
3-fluoro-2-[[methyl(3-methylbutan-2-yl)amino]methyl]aniline
CID 63330927
1-(2-bromophenyl)-N-[1-(2-fluorophenyl)ethyl]-N-methylethane-1,2-diamine
CID 62980719
4-amino-2-[[1-(2-fluorophenyl)ethyl-methylamino]methyl]phenol
CID 62978067
2-[3-[1-(2-fluorophenyl)ethyl-methylamino]propyl]aniline
CID 107274465
2-[[(2-bromophenyl)methyl-methylamino]methyl]-3-fluoroaniline
CID 63331058
2-[1-(2-fluorophenyl)ethyl-methylamino]acetic acid
CID 62979540
2-[1-(2-fluorophenyl)ethyl-methylamino]-N'-hydroxyethanimidamide
CID 76979744

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[[1-(2-fluorophenyl)ethyl-methylamino]methyl]aniline?
The IUPAC name of 3-bromo-2-[[1-(2-fluorophenyl)ethyl-methylamino]methyl]aniline (CID 62980354) is 3-bromo-2-[[1-(2-fluorophenyl)ethyl-methylamino]methyl]aniline.
What is the SMILES notation for 3-bromo-2-[[1-(2-fluorophenyl)ethyl-methylamino]methyl]aniline?
The canonical SMILES for 3-bromo-2-[[1-(2-fluorophenyl)ethyl-methylamino]methyl]aniline is CC(c1ccccc1F)N(C)Cc1c(N)cccc1Br.
What is the InChIKey of 3-bromo-2-[[1-(2-fluorophenyl)ethyl-methylamino]methyl]aniline?
The InChIKey is DZKPLOXHGRHNEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrFN2/c1-11(12-6-3-4-8-15(12)18)20(2)10-13-14(17)7-5-9-16(13)19/h3-9,11H,10,19H2,1-2H3.
What are the key properties of 3-bromo-2-[[1-(2-fluorophenyl)ethyl-methylamino]methyl]aniline?
3-bromo-2-[[1-(2-fluorophenyl)ethyl-methylamino]methyl]aniline has a molecular weight of 337.24 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[[1-(2-fluorophenyl)ethyl-methylamino]methyl]aniline is sourced from PubChem (CID 62980354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).