[3-bromo-4-[[(3-fluorophenyl)methyl-methylamino]methyl]phenyl]methanamine

C16H18BrFN2 — CID 102769331

IUPAC[3-bromo-4-[[(3-fluorophenyl)methyl-methylamino]methyl]phenyl]methanamine
SMILESCN(Cc1cccc(F)c1)Cc1ccc(CN)cc1Br
InChIInChI=1S/C16H18BrFN2/c1-20(10-13-3-2-4-15(18)7-13)11-14-6-5-12(9-19)8-16(14)17/h2-8H,9-11,19H2,1H3
InChIKeyJISSKWSEOKUYRO-UHFFFAOYSA-N
MW337.24 g/mol
LogP3.68
Rot. Bonds5

About [3-bromo-4-[[(3-fluorophenyl)methyl-methylamino]methyl]phenyl]methanamine

[3-bromo-4-[[(3-fluorophenyl)methyl-methylamino]methyl]phenyl]methanamine (PubChem CID 102769331) has the molecular formula C16H18BrFN2 and a molecular weight of 337.24 g/mol. Its IUPAC name is [3-bromo-4-[[(3-fluorophenyl)methyl-methylamino]methyl]phenyl]methanamine.

Molecular Properties

Compound Name[3-bromo-4-[[(3-fluorophenyl)methyl-methylamino]methyl]phenyl]methanamine
PubChem CID102769331
Molecular FormulaC16H18BrFN2
Molecular Weight337.24 g/mol
Exact Mass336.06
IUPAC Name[3-bromo-4-[[(3-fluorophenyl)methyl-methylamino]methyl]phenyl]methanamine
SMILESCN(Cc1cccc(F)c1)Cc1ccc(CN)cc1Br
InChIInChI=1S/C16H18BrFN2/c1-20(10-13-3-2-4-15(18)7-13)11-14-6-5-12(9-19)8-16(14)17/h2-8H,9-11,19H2,1H3
InChIKeyJISSKWSEOKUYRO-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-bromo-4-[[(2-bromophenyl)methyl-methylamino]methyl]phenyl]methanamine
CID 102770348
[3-fluoro-4-[[methyl-[(3-methylphenyl)methyl]amino]methyl]phenyl]methanamine
CID 61414070
N-[[4-(aminomethyl)-2-bromophenyl]methyl]-N-methyl-2-methylsulfanylethanamine
CID 102771838
[3-[[(3-fluorophenyl)methyl-methylamino]methyl]-2-pyridinyl]methanamine
CID 62894998
3-[[(2-bromo-4-fluorophenyl)methyl-methylamino]methyl]benzenecarboximidamide
CID 62967389
[4-[[(5-bromo-2-fluorophenyl)methyl-methylamino]methyl]phenyl]methanamine
CID 115213240
N-[[4-(aminomethyl)-2-bromophenyl]methyl]-N-methyl-3-methylsulfanylpropan-1-amine
CID 114238251
[4-fluoro-2-[[(4-fluorophenyl)methyl-methylamino]methyl]phenyl]methanamine
CID 64769510
[4-fluoro-2-[[(3-methoxyphenyl)methyl-methylamino]methyl]phenyl]methanamine
CID 64769897
N-[(4-bromothiophen-2-yl)methyl]-1-(3-fluorophenyl)-N-methylmethanamine
CID 54942400
5-fluoro-2-[[(3-fluorophenyl)methyl-methylamino]methyl]benzoic acid
CID 63289360
3-bromo-4-[[(3-methoxyphenyl)methyl-methylamino]methyl]aniline
CID 61420019

Frequently Asked Questions

What is the IUPAC name of [3-bromo-4-[[(3-fluorophenyl)methyl-methylamino]methyl]phenyl]methanamine?
The IUPAC name of [3-bromo-4-[[(3-fluorophenyl)methyl-methylamino]methyl]phenyl]methanamine (CID 102769331) is [3-bromo-4-[[(3-fluorophenyl)methyl-methylamino]methyl]phenyl]methanamine.
What is the SMILES notation for [3-bromo-4-[[(3-fluorophenyl)methyl-methylamino]methyl]phenyl]methanamine?
The canonical SMILES for [3-bromo-4-[[(3-fluorophenyl)methyl-methylamino]methyl]phenyl]methanamine is CN(Cc1cccc(F)c1)Cc1ccc(CN)cc1Br.
What is the InChIKey of [3-bromo-4-[[(3-fluorophenyl)methyl-methylamino]methyl]phenyl]methanamine?
The InChIKey is JISSKWSEOKUYRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrFN2/c1-20(10-13-3-2-4-15(18)7-13)11-14-6-5-12(9-19)8-16(14)17/h2-8H,9-11,19H2,1H3.
What are the key properties of [3-bromo-4-[[(3-fluorophenyl)methyl-methylamino]methyl]phenyl]methanamine?
[3-bromo-4-[[(3-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 [3-bromo-4-[[(3-fluorophenyl)methyl-methylamino]methyl]phenyl]methanamine is sourced from PubChem (CID 102769331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).