N-[(5-bromo-2-fluorophenyl)methyl]-3-methyl-1-phenylbutan-1-amine

C18H21BrFN — CID 43221916

IUPACN-[(5-bromo-2-fluorophenyl)methyl]-3-methyl-1-phenylbutan-1-amine
SMILESCC(C)CC(NCc1cc(Br)ccc1F)c1ccccc1
InChIInChI=1S/C18H21BrFN/c1-13(2)10-18(14-6-4-3-5-7-14)21-12-15-11-16(19)8-9-17(15)20/h3-9,11,13,18,21H,10,12H2,1-2H3
InChIKeyXJERRAMKQZWUSA-UHFFFAOYSA-N
MW350.28 g/mol
LogP5.47
Rot. Bonds6

About N-[(5-bromo-2-fluorophenyl)methyl]-3-methyl-1-phenylbutan-1-amine

N-[(5-bromo-2-fluorophenyl)methyl]-3-methyl-1-phenylbutan-1-amine (PubChem CID 43221916) has the molecular formula C18H21BrFN and a molecular weight of 350.28 g/mol. Its IUPAC name is N-[(5-bromo-2-fluorophenyl)methyl]-3-methyl-1-phenylbutan-1-amine.

Molecular Properties

Compound NameN-[(5-bromo-2-fluorophenyl)methyl]-3-methyl-1-phenylbutan-1-amine
PubChem CID43221916
Molecular FormulaC18H21BrFN
Molecular Weight350.28 g/mol
Exact Mass349.08
IUPAC NameN-[(5-bromo-2-fluorophenyl)methyl]-3-methyl-1-phenylbutan-1-amine
SMILESCC(C)CC(NCc1cc(Br)ccc1F)c1ccccc1
InChIInChI=1S/C18H21BrFN/c1-13(2)10-18(14-6-4-3-5-7-14)21-12-15-11-16(19)8-9-17(15)20/h3-9,11,13,18,21H,10,12H2,1-2H3
InChIKeyXJERRAMKQZWUSA-UHFFFAOYSA-N
XLogP5.47
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.28
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[(4-bromo-3-fluorophenyl)methyl]-3-methyl-1-phenylbutan-1-amine
CID 81431276
N-[(5-bromo-2-fluorophenyl)methyl]-1-cyclopropyl-1-phenylmethanamine
CID 43233418
N-[(5-bromo-2-fluorophenyl)methyl]-1-(2-fluorophenyl)propan-1-amine
CID 115994361
1-(5-bromo-2-fluorophenyl)-N-[(5-bromo-2-fluorophenyl)methyl]ethanamine
CID 82964766
N'-[(5-bromo-2-fluorophenyl)methyl]-N,N-dimethyl-1-phenylethane-1,2-diamine
CID 43081308
4-bromo-N-[(5-bromo-2-fluorophenyl)methyl]butan-2-amine
CID 83186890
N-[(5-bromo-2-fluorophenyl)methyl]-1-methylsulfanylpropan-2-amine
CID 115639897
2-chloro-N-[(2,5-difluorophenyl)methyl]-1-phenylethanamine
CID 65025752
3-[(5-bromo-2-fluorophenyl)methylamino]-2-methylbutan-2-ol
CID 62816209
(1S)-1-(3-bromophenyl)-N-[(2,5-difluorophenyl)methyl]ethanamine
CID 81381728
4-bromo-2-(3-chloro-2-methyl-3-phenylpropyl)-1-fluorobenzene
CID 104846335
N-[(5-bromo-2-fluorophenyl)methyl]-1-cyclopropylpropan-2-amine
CID 63987847

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]-3-methyl-1-phenylbutan-1-amine?
The IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]-3-methyl-1-phenylbutan-1-amine (CID 43221916) is N-[(5-bromo-2-fluorophenyl)methyl]-3-methyl-1-phenylbutan-1-amine.
What is the SMILES notation for N-[(5-bromo-2-fluorophenyl)methyl]-3-methyl-1-phenylbutan-1-amine?
The canonical SMILES for N-[(5-bromo-2-fluorophenyl)methyl]-3-methyl-1-phenylbutan-1-amine is CC(C)CC(NCc1cc(Br)ccc1F)c1ccccc1.
What is the InChIKey of N-[(5-bromo-2-fluorophenyl)methyl]-3-methyl-1-phenylbutan-1-amine?
The InChIKey is XJERRAMKQZWUSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrFN/c1-13(2)10-18(14-6-4-3-5-7-14)21-12-15-11-16(19)8-9-17(15)20/h3-9,11,13,18,21H,10,12H2,1-2H3.
What are the key properties of N-[(5-bromo-2-fluorophenyl)methyl]-3-methyl-1-phenylbutan-1-amine?
N-[(5-bromo-2-fluorophenyl)methyl]-3-methyl-1-phenylbutan-1-amine has a molecular weight of 350.28 g/mol, XLogP of 5.47, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-fluorophenyl)methyl]-3-methyl-1-phenylbutan-1-amine is sourced from PubChem (CID 43221916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).