[4-[[(5-bromo-2-fluorophenyl)methyl-methylamino]methyl]phenyl]methanamine

C16H18BrFN2 — CID 115213240

IUPAC[4-[[(5-bromo-2-fluorophenyl)methyl-methylamino]methyl]phenyl]methanamine
SMILESCN(Cc1ccc(CN)cc1)Cc1cc(Br)ccc1F
InChIInChI=1S/C16H18BrFN2/c1-20(10-13-4-2-12(9-19)3-5-13)11-14-8-15(17)6-7-16(14)18/h2-8H,9-11,19H2,1H3
InChIKeyRKBHOCKQCJHFGI-UHFFFAOYSA-N
MW337.24 g/mol
LogP3.68
Rot. Bonds5

About [4-[[(5-bromo-2-fluorophenyl)methyl-methylamino]methyl]phenyl]methanamine

[4-[[(5-bromo-2-fluorophenyl)methyl-methylamino]methyl]phenyl]methanamine (PubChem CID 115213240) has the molecular formula C16H18BrFN2 and a molecular weight of 337.24 g/mol. Its IUPAC name is [4-[[(5-bromo-2-fluorophenyl)methyl-methylamino]methyl]phenyl]methanamine.

Molecular Properties

Compound Name[4-[[(5-bromo-2-fluorophenyl)methyl-methylamino]methyl]phenyl]methanamine
PubChem CID115213240
Molecular FormulaC16H18BrFN2
Molecular Weight337.24 g/mol
Exact Mass336.06
IUPAC Name[4-[[(5-bromo-2-fluorophenyl)methyl-methylamino]methyl]phenyl]methanamine
SMILESCN(Cc1ccc(CN)cc1)Cc1cc(Br)ccc1F
InChIInChI=1S/C16H18BrFN2/c1-20(10-13-4-2-12(9-19)3-5-13)11-14-8-15(17)6-7-16(14)18/h2-8H,9-11,19H2,1H3
InChIKeyRKBHOCKQCJHFGI-UHFFFAOYSA-N
XLogP3.68
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.24
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[(5-bromo-2-fluorophenyl)methyl-methylamino]methyl]aniline
CID 43457980
4-[[(4-bromo-2-fluorophenyl)methyl-methylamino]methyl]aniline
CID 43458293
3-[[(4-bromophenyl)methyl-methylamino]methyl]-4-fluorobenzonitrile
CID 18154389
[5-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-2-fluorophenyl]methanamine
CID 107878267
N'-[(5-bromo-2-fluorophenyl)methyl]-N',2,2-trimethylbutane-1,4-diamine
CID 115204975
4-[[(5-bromo-2-fluorophenyl)methyl-propan-2-ylamino]methyl]aniline
CID 43460126
N-[[1-(aminomethyl)cyclopropyl]methyl]-1-(5-bromo-2-fluorophenyl)-N-methylmethanamine
CID 115244251
N-[[4-(aminomethyl)phenyl]methyl]-2,5-difluoro-N-methylaniline
CID 115213176
[3-bromo-4-[[(3-fluorophenyl)methyl-methylamino]methyl]phenyl]methanamine
CID 102769331
[4-fluoro-2-[[(4-fluorophenyl)methyl-methylamino]methyl]phenyl]methanamine
CID 64769510
N'-[(5-bromo-2-fluorophenyl)methyl]-N,N'-dimethylethane-1,2-diamine
CID 43374438
1-[[5-(aminomethyl)-2-fluorophenyl]methyl-methylamino]-2-methylpropan-2-ol
CID 79382406

Frequently Asked Questions

What is the IUPAC name of [4-[[(5-bromo-2-fluorophenyl)methyl-methylamino]methyl]phenyl]methanamine?
The IUPAC name of [4-[[(5-bromo-2-fluorophenyl)methyl-methylamino]methyl]phenyl]methanamine (CID 115213240) is [4-[[(5-bromo-2-fluorophenyl)methyl-methylamino]methyl]phenyl]methanamine.
What is the SMILES notation for [4-[[(5-bromo-2-fluorophenyl)methyl-methylamino]methyl]phenyl]methanamine?
The canonical SMILES for [4-[[(5-bromo-2-fluorophenyl)methyl-methylamino]methyl]phenyl]methanamine is CN(Cc1ccc(CN)cc1)Cc1cc(Br)ccc1F.
What is the InChIKey of [4-[[(5-bromo-2-fluorophenyl)methyl-methylamino]methyl]phenyl]methanamine?
The InChIKey is RKBHOCKQCJHFGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrFN2/c1-20(10-13-4-2-12(9-19)3-5-13)11-14-8-15(17)6-7-16(14)18/h2-8H,9-11,19H2,1H3.
What are the key properties of [4-[[(5-bromo-2-fluorophenyl)methyl-methylamino]methyl]phenyl]methanamine?
[4-[[(5-bromo-2-fluorophenyl)methyl-methylamino]methyl]phenyl]methanamine has a molecular weight of 337.24 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(5-bromo-2-fluorophenyl)methyl-methylamino]methyl]phenyl]methanamine is sourced from PubChem (CID 115213240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).