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

C18H21BrFN — CID 81431276

IUPACN-[(4-bromo-3-fluorophenyl)methyl]-3-methyl-1-phenylbutan-1-amine
SMILESCC(C)CC(NCc1ccc(Br)c(F)c1)c1ccccc1
InChIInChI=1S/C18H21BrFN/c1-13(2)10-18(15-6-4-3-5-7-15)21-12-14-8-9-16(19)17(20)11-14/h3-9,11,13,18,21H,10,12H2,1-2H3
InChIKeyLJPAZWUROQWVAV-UHFFFAOYSA-N
MW350.28 g/mol
LogP5.47
Rot. Bonds6

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

N-[(4-bromo-3-fluorophenyl)methyl]-3-methyl-1-phenylbutan-1-amine (PubChem CID 81431276) has the molecular formula C18H21BrFN and a molecular weight of 350.28 g/mol. Its IUPAC name is N-[(4-bromo-3-fluorophenyl)methyl]-3-methyl-1-phenylbutan-1-amine.

Molecular Properties

Compound NameN-[(4-bromo-3-fluorophenyl)methyl]-3-methyl-1-phenylbutan-1-amine
PubChem CID81431276
Molecular FormulaC18H21BrFN
Molecular Weight350.28 g/mol
Exact Mass349.08
IUPAC NameN-[(4-bromo-3-fluorophenyl)methyl]-3-methyl-1-phenylbutan-1-amine
SMILESCC(C)CC(NCc1ccc(Br)c(F)c1)c1ccccc1
InChIInChI=1S/C18H21BrFN/c1-13(2)10-18(15-6-4-3-5-7-15)21-12-14-8-9-16(19)17(20)11-14/h3-9,11,13,18,21H,10,12H2,1-2H3
InChIKeyLJPAZWUROQWVAV-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(4-bromo-3-fluorophenyl)methyl]-4-methylpentan-2-amine
CID 81436383
4-[[(3-methyl-1-phenylbutyl)amino]methyl]benzene-1,2-diol
CID 43224537
N-[(5-bromo-2-fluorophenyl)methyl]-3-methyl-1-phenylbutan-1-amine
CID 43221916
3-methyl-N-[(4-methylphenyl)methyl]-1-phenylbutan-1-amine
CID 43080193
(1S)-N-[(4-bromo-3-fluorophenyl)methyl]-1-(3-fluorophenyl)ethanamine
CID 81436844
(1S)-N-[(4-bromo-3-fluorophenyl)methyl]-1-(3-bromophenyl)ethanamine
CID 81437241
(2R)-N-[(4-bromo-3-fluorophenyl)methyl]-3-methylbutan-2-amine
CID 97357883
N-[(3-bromo-4-fluorophenyl)methyl]-1-phenylbutan-1-amine
CID 43222005
2-[(4-bromo-3-fluorophenyl)methylamino]propanoic acid
CID 81436719
N-[(4-bromo-3-fluorophenyl)methyl]-2-methylpentan-3-amine
CID 81436611
1-(4-bromo-3-fluorophenyl)-3-methyl-N-propylbutan-1-amine
CID 115781989
(1R)-N-[(4-bromo-3-fluorophenyl)methyl]-1-(3-methoxyphenyl)ethanamine
CID 81437346

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3-fluorophenyl)methyl]-3-methyl-1-phenylbutan-1-amine?
The IUPAC name of N-[(4-bromo-3-fluorophenyl)methyl]-3-methyl-1-phenylbutan-1-amine (CID 81431276) is N-[(4-bromo-3-fluorophenyl)methyl]-3-methyl-1-phenylbutan-1-amine.
What is the SMILES notation for N-[(4-bromo-3-fluorophenyl)methyl]-3-methyl-1-phenylbutan-1-amine?
The canonical SMILES for N-[(4-bromo-3-fluorophenyl)methyl]-3-methyl-1-phenylbutan-1-amine is CC(C)CC(NCc1ccc(Br)c(F)c1)c1ccccc1.
What is the InChIKey of N-[(4-bromo-3-fluorophenyl)methyl]-3-methyl-1-phenylbutan-1-amine?
The InChIKey is LJPAZWUROQWVAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrFN/c1-13(2)10-18(15-6-4-3-5-7-15)21-12-14-8-9-16(19)17(20)11-14/h3-9,11,13,18,21H,10,12H2,1-2H3.
What are the key properties of N-[(4-bromo-3-fluorophenyl)methyl]-3-methyl-1-phenylbutan-1-amine?
N-[(4-bromo-3-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-[(4-bromo-3-fluorophenyl)methyl]-3-methyl-1-phenylbutan-1-amine is sourced from PubChem (CID 81431276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).