N-[(3-bromo-4-fluorophenyl)methyl]-1-phenylbutan-1-amine

C17H19BrFN — CID 43222005

IUPACN-[(3-bromo-4-fluorophenyl)methyl]-1-phenylbutan-1-amine
SMILESCCCC(NCc1ccc(F)c(Br)c1)c1ccccc1
InChIInChI=1S/C17H19BrFN/c1-2-6-17(14-7-4-3-5-8-14)20-12-13-9-10-16(19)15(18)11-13/h3-5,7-11,17,20H,2,6,12H2,1H3
InChIKeyZJMKOYWUALVGDI-UHFFFAOYSA-N
MW336.25 g/mol
LogP5.22
Rot. Bonds6

About N-[(3-bromo-4-fluorophenyl)methyl]-1-phenylbutan-1-amine

N-[(3-bromo-4-fluorophenyl)methyl]-1-phenylbutan-1-amine (PubChem CID 43222005) has the molecular formula C17H19BrFN and a molecular weight of 336.25 g/mol. Its IUPAC name is N-[(3-bromo-4-fluorophenyl)methyl]-1-phenylbutan-1-amine.

Molecular Properties

Compound NameN-[(3-bromo-4-fluorophenyl)methyl]-1-phenylbutan-1-amine
PubChem CID43222005
Molecular FormulaC17H19BrFN
Molecular Weight336.25 g/mol
Exact Mass335.07
IUPAC NameN-[(3-bromo-4-fluorophenyl)methyl]-1-phenylbutan-1-amine
SMILESCCCC(NCc1ccc(F)c(Br)c1)c1ccccc1
InChIInChI=1S/C17H19BrFN/c1-2-6-17(14-7-4-3-5-8-14)20-12-13-9-10-16(19)15(18)11-13/h3-5,7-11,17,20H,2,6,12H2,1H3
InChIKeyZJMKOYWUALVGDI-UHFFFAOYSA-N
XLogP5.22
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.25
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[(2-fluorophenyl)methyl]-1-phenylbutan-1-amine
CID 17156263
(3R)-3-[(3,4-difluorophenyl)methylamino]-3-phenylpropan-1-ol
CID 111449962
N-[(4-bromo-3-fluorophenyl)methyl]-3-methyl-1-phenylbutan-1-amine
CID 81431276
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-phenylbutan-1-amine
CID 17156616
N-[(3-bromo-4,5-diethoxyphenyl)methyl]-1-phenylbutan-1-amine;hydrochloride
CID 17156065
N-[(2,4-difluorophenyl)methyl]-1-phenylbutan-1-amine
CID 43222007
N-[[3-[(4-chlorophenyl)methoxy]phenyl]methyl]-1-phenylbutan-1-amine
CID 17155842
N-[[3-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-phenylbutan-1-amine
CID 17155887
N-[(4-methoxyphenyl)methyl]-1-phenylbutan-1-amine;hydrochloride
CID 17156102
N-[(3-bromo-4-fluorophenyl)methyl]-1-(2-bromophenyl)ethanamine
CID 43221213
N-[(3-bromo-4-methoxyphenyl)methyl]-1-phenylpropan-1-amine
CID 62048590
N-[(4-bromo-3-fluorophenyl)methyl]-1-thiophen-2-ylbutan-1-amine
CID 81436822

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-fluorophenyl)methyl]-1-phenylbutan-1-amine?
The IUPAC name of N-[(3-bromo-4-fluorophenyl)methyl]-1-phenylbutan-1-amine (CID 43222005) is N-[(3-bromo-4-fluorophenyl)methyl]-1-phenylbutan-1-amine.
What is the SMILES notation for N-[(3-bromo-4-fluorophenyl)methyl]-1-phenylbutan-1-amine?
The canonical SMILES for N-[(3-bromo-4-fluorophenyl)methyl]-1-phenylbutan-1-amine is CCCC(NCc1ccc(F)c(Br)c1)c1ccccc1.
What is the InChIKey of N-[(3-bromo-4-fluorophenyl)methyl]-1-phenylbutan-1-amine?
The InChIKey is ZJMKOYWUALVGDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrFN/c1-2-6-17(14-7-4-3-5-8-14)20-12-13-9-10-16(19)15(18)11-13/h3-5,7-11,17,20H,2,6,12H2,1H3.
What are the key properties of N-[(3-bromo-4-fluorophenyl)methyl]-1-phenylbutan-1-amine?
N-[(3-bromo-4-fluorophenyl)methyl]-1-phenylbutan-1-amine has a molecular weight of 336.25 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-fluorophenyl)methyl]-1-phenylbutan-1-amine is sourced from PubChem (CID 43222005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).