N-benzyl-2-bromo-N-[(5-fluoro-2-methylphenyl)methyl]ethanamine

C17H19BrFN — CID 105375239

IUPACN-benzyl-2-bromo-N-[(5-fluoro-2-methylphenyl)methyl]ethanamine
SMILESCc1ccc(F)cc1CN(CCBr)Cc1ccccc1
InChIInChI=1S/C17H19BrFN/c1-14-7-8-17(19)11-16(14)13-20(10-9-18)12-15-5-3-2-4-6-15/h2-8,11H,9-10,12-13H2,1H3
InChIKeyUJJIWGJHPZQDGK-UHFFFAOYSA-N
MW336.25 g/mol
LogP4.53
Rot. Bonds6

About N-benzyl-2-bromo-N-[(5-fluoro-2-methylphenyl)methyl]ethanamine

N-benzyl-2-bromo-N-[(5-fluoro-2-methylphenyl)methyl]ethanamine (PubChem CID 105375239) has the molecular formula C17H19BrFN and a molecular weight of 336.25 g/mol. Its IUPAC name is N-benzyl-2-bromo-N-[(5-fluoro-2-methylphenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-benzyl-2-bromo-N-[(5-fluoro-2-methylphenyl)methyl]ethanamine
PubChem CID105375239
Molecular FormulaC17H19BrFN
Molecular Weight336.25 g/mol
Exact Mass335.07
IUPAC NameN-benzyl-2-bromo-N-[(5-fluoro-2-methylphenyl)methyl]ethanamine
SMILESCc1ccc(F)cc1CN(CCBr)Cc1ccccc1
InChIInChI=1S/C17H19BrFN/c1-14-7-8-17(19)11-16(14)13-20(10-9-18)12-15-5-3-2-4-6-15/h2-8,11H,9-10,12-13H2,1H3
InChIKeyUJJIWGJHPZQDGK-UHFFFAOYSA-N
XLogP4.53
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.25
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-2-bromo-N-[(4-fluoro-2-methylphenyl)methyl]ethanamine
CID 114349155
N-benzyl-2-bromo-N-[(2,5-dimethylphenyl)methyl]ethanamine
CID 80679693
N-benzyl-2-bromo-N-[(2-chloro-4-fluorophenyl)methyl]ethanamine
CID 80679116
N-benzyl-2-bromo-N-[(3,5-difluorophenyl)methyl]ethanamine
CID 105409034
N-(2-bromoethyl)-2,2-difluoro-N-[(5-fluoro-2-methylphenyl)methyl]ethanamine
CID 107487525
N-benzyl-2-bromo-N-[(2-fluorophenyl)methyl]ethanamine
CID 80680387
N'-benzyl-N'-[(2-bromo-5-fluorophenyl)methyl]propane-1,3-diamine
CID 107366867
N-benzyl-2-bromo-N-[(4-chloro-2-fluorophenyl)methyl]ethanamine
CID 114859350
N'-benzyl-N'-[(2,4-difluorophenyl)methyl]ethane-1,2-diamine
CID 62197006
N-[(2,5-difluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-3-phenylpropan-1-amine
CID 23965353
N-benzyl-N-[(2-bromo-4-fluorophenyl)methyl]-2-methoxyethanamine
CID 99174052
N-benzyl-2-chloro-N-[(2,4-difluorophenyl)methyl]ethanamine
CID 63389209

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-bromo-N-[(5-fluoro-2-methylphenyl)methyl]ethanamine?
The IUPAC name of N-benzyl-2-bromo-N-[(5-fluoro-2-methylphenyl)methyl]ethanamine (CID 105375239) is N-benzyl-2-bromo-N-[(5-fluoro-2-methylphenyl)methyl]ethanamine.
What is the SMILES notation for N-benzyl-2-bromo-N-[(5-fluoro-2-methylphenyl)methyl]ethanamine?
The canonical SMILES for N-benzyl-2-bromo-N-[(5-fluoro-2-methylphenyl)methyl]ethanamine is Cc1ccc(F)cc1CN(CCBr)Cc1ccccc1.
What is the InChIKey of N-benzyl-2-bromo-N-[(5-fluoro-2-methylphenyl)methyl]ethanamine?
The InChIKey is UJJIWGJHPZQDGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrFN/c1-14-7-8-17(19)11-16(14)13-20(10-9-18)12-15-5-3-2-4-6-15/h2-8,11H,9-10,12-13H2,1H3.
What are the key properties of N-benzyl-2-bromo-N-[(5-fluoro-2-methylphenyl)methyl]ethanamine?
N-benzyl-2-bromo-N-[(5-fluoro-2-methylphenyl)methyl]ethanamine has a molecular weight of 336.25 g/mol, XLogP of 4.53, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-bromo-N-[(5-fluoro-2-methylphenyl)methyl]ethanamine is sourced from PubChem (CID 105375239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).