N-benzyl-N-[(2-bromo-4-fluorophenyl)methyl]-2-methoxyethanamine

C17H19BrFNO — CID 99174052

IUPACN-benzyl-N-[(2-bromo-4-fluorophenyl)methyl]-2-methoxyethanamine
SMILESCOCCN(Cc1ccccc1)Cc1ccc(F)cc1Br
InChIInChI=1S/C17H19BrFNO/c1-21-10-9-20(12-14-5-3-2-4-6-14)13-15-7-8-16(19)11-17(15)18/h2-8,11H,9-10,12-13H2,1H3
InChIKeyNXJKCWBPQOSWIA-UHFFFAOYSA-N
MW352.25 g/mol
LogP4.24
Rot. Bonds7

About N-benzyl-N-[(2-bromo-4-fluorophenyl)methyl]-2-methoxyethanamine

N-benzyl-N-[(2-bromo-4-fluorophenyl)methyl]-2-methoxyethanamine (PubChem CID 99174052) has the molecular formula C17H19BrFNO and a molecular weight of 352.25 g/mol. Its IUPAC name is N-benzyl-N-[(2-bromo-4-fluorophenyl)methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-benzyl-N-[(2-bromo-4-fluorophenyl)methyl]-2-methoxyethanamine
PubChem CID99174052
Molecular FormulaC17H19BrFNO
Molecular Weight352.25 g/mol
Exact Mass351.06
IUPAC NameN-benzyl-N-[(2-bromo-4-fluorophenyl)methyl]-2-methoxyethanamine
SMILESCOCCN(Cc1ccccc1)Cc1ccc(F)cc1Br
InChIInChI=1S/C17H19BrFNO/c1-21-10-9-20(12-14-5-3-2-4-6-14)13-15-7-8-16(19)11-17(15)18/h2-8,11H,9-10,12-13H2,1H3
InChIKeyNXJKCWBPQOSWIA-UHFFFAOYSA-N
XLogP4.24
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.25
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N'-benzyl-N'-[(2-bromo-4-fluorophenyl)methyl]propane-1,3-diamine
CID 107367498
N-benzyl-2-bromo-N-[(4-fluoro-2-methylphenyl)methyl]ethanamine
CID 114349155
N'-benzyl-N'-[(2-bromo-5-fluorophenyl)methyl]propane-1,3-diamine
CID 107366867
N-benzyl-2-bromo-N-[(5-fluoro-2-methylphenyl)methyl]ethanamine
CID 105375239
N-benzyl-2-methoxy-N-[(2-propan-2-yloxyphenyl)methyl]ethanamine
CID 60538872
N-benzyl-2-bromo-N-[(2-chloro-4-fluorophenyl)methyl]ethanamine
CID 80679116
N'-benzyl-N'-[(2,4-difluorophenyl)methyl]ethane-1,2-diamine
CID 62197006
4-[[benzyl(propyl)amino]methyl]-3-bromoaniline
CID 60792626
N-benzyl-2-chloro-N-[(2,4-difluorophenyl)methyl]ethanamine
CID 63389209
(2R)-1-[(2,4-difluorophenyl)methyl-(2-methoxyethyl)amino]-3-phenylmethoxypropan-2-ol
CID 93162625
2-bromo-4-fluoro-1-[2-(2-methoxyethoxy)ethoxymethyl]benzene
CID 104564389
N-benzyl-2-methoxy-N-(thiophen-2-ylmethyl)ethanamine
CID 47013131

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(2-bromo-4-fluorophenyl)methyl]-2-methoxyethanamine?
The IUPAC name of N-benzyl-N-[(2-bromo-4-fluorophenyl)methyl]-2-methoxyethanamine (CID 99174052) is N-benzyl-N-[(2-bromo-4-fluorophenyl)methyl]-2-methoxyethanamine.
What is the SMILES notation for N-benzyl-N-[(2-bromo-4-fluorophenyl)methyl]-2-methoxyethanamine?
The canonical SMILES for N-benzyl-N-[(2-bromo-4-fluorophenyl)methyl]-2-methoxyethanamine is COCCN(Cc1ccccc1)Cc1ccc(F)cc1Br.
What is the InChIKey of N-benzyl-N-[(2-bromo-4-fluorophenyl)methyl]-2-methoxyethanamine?
The InChIKey is NXJKCWBPQOSWIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrFNO/c1-21-10-9-20(12-14-5-3-2-4-6-14)13-15-7-8-16(19)11-17(15)18/h2-8,11H,9-10,12-13H2,1H3.
What are the key properties of N-benzyl-N-[(2-bromo-4-fluorophenyl)methyl]-2-methoxyethanamine?
N-benzyl-N-[(2-bromo-4-fluorophenyl)methyl]-2-methoxyethanamine has a molecular weight of 352.25 g/mol, XLogP of 4.24, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[(2-bromo-4-fluorophenyl)methyl]-2-methoxyethanamine is sourced from PubChem (CID 99174052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).