4-bromo-N-[(4-fluoro-2-methylphenyl)methyl]-3-methylbutan-2-amine

C13H19BrFN — CID 114349186

IUPAC4-bromo-N-[(4-fluoro-2-methylphenyl)methyl]-3-methylbutan-2-amine
SMILESCc1cc(F)ccc1CNC(C)C(C)CBr
InChIInChI=1S/C13H19BrFN/c1-9-6-13(15)5-4-12(9)8-16-11(3)10(2)7-14/h4-6,10-11,16H,7-8H2,1-3H3
InChIKeyVBLVWYROCXTZLE-UHFFFAOYSA-N
MW288.20 g/mol
LogP3.64
Rot. Bonds5

About 4-bromo-N-[(4-fluoro-2-methylphenyl)methyl]-3-methylbutan-2-amine

4-bromo-N-[(4-fluoro-2-methylphenyl)methyl]-3-methylbutan-2-amine (PubChem CID 114349186) has the molecular formula C13H19BrFN and a molecular weight of 288.20 g/mol. Its IUPAC name is 4-bromo-N-[(4-fluoro-2-methylphenyl)methyl]-3-methylbutan-2-amine.

Molecular Properties

Compound Name4-bromo-N-[(4-fluoro-2-methylphenyl)methyl]-3-methylbutan-2-amine
PubChem CID114349186
Molecular FormulaC13H19BrFN
Molecular Weight288.20 g/mol
Exact Mass287.07
IUPAC Name4-bromo-N-[(4-fluoro-2-methylphenyl)methyl]-3-methylbutan-2-amine
SMILESCc1cc(F)ccc1CNC(C)C(C)CBr
InChIInChI=1S/C13H19BrFN/c1-9-6-13(15)5-4-12(9)8-16-11(3)10(2)7-14/h4-6,10-11,16H,7-8H2,1-3H3
InChIKeyVBLVWYROCXTZLE-UHFFFAOYSA-N
XLogP3.64
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.20
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-[(4-fluoro-2-methylphenyl)methylamino]propan-1-ol
CID 62135072
1-(3-bromo-2-methylpropyl)-4-fluoro-2-methylbenzene
CID 64671392
N-[(4-fluoro-2-methylphenyl)methyl]-2,3-dimethylbutan-1-amine
CID 64570448
N-[(4-fluoro-2-methylphenyl)methyl]-1-methoxy-3-methylbutan-2-amine
CID 65048786
N-[(4-fluoro-2-methylphenyl)methyl]pent-1-yn-3-amine
CID 106224910
N-[(4-fluoro-2-methylphenyl)methyl]-1-(2-methylphenyl)propan-2-amine
CID 62136472
N-[(4-fluoro-2-methylphenyl)methyl]hexan-2-amine
CID 62201141
(1S)-1-(2-bromophenyl)-N-[(4-fluoro-2-methylphenyl)methyl]ethanamine
CID 81384034
1-[2-(bromomethyl)-3-methylbutyl]-4-fluoro-2-methylbenzene
CID 114349908
N-[(4-fluoro-2-methylphenyl)methyl]-1-phenylpropan-2-amine
CID 63012959
1-(2,5-dimethylphenyl)-N-[(4-fluoro-2-methylphenyl)methyl]ethanamine
CID 62134587
N-[(4-fluoro-2-methylphenyl)methyl]-1-(furan-2-yl)ethanamine
CID 62135238

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(4-fluoro-2-methylphenyl)methyl]-3-methylbutan-2-amine?
The IUPAC name of 4-bromo-N-[(4-fluoro-2-methylphenyl)methyl]-3-methylbutan-2-amine (CID 114349186) is 4-bromo-N-[(4-fluoro-2-methylphenyl)methyl]-3-methylbutan-2-amine.
What is the SMILES notation for 4-bromo-N-[(4-fluoro-2-methylphenyl)methyl]-3-methylbutan-2-amine?
The canonical SMILES for 4-bromo-N-[(4-fluoro-2-methylphenyl)methyl]-3-methylbutan-2-amine is Cc1cc(F)ccc1CNC(C)C(C)CBr.
What is the InChIKey of 4-bromo-N-[(4-fluoro-2-methylphenyl)methyl]-3-methylbutan-2-amine?
The InChIKey is VBLVWYROCXTZLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrFN/c1-9-6-13(15)5-4-12(9)8-16-11(3)10(2)7-14/h4-6,10-11,16H,7-8H2,1-3H3.
What are the key properties of 4-bromo-N-[(4-fluoro-2-methylphenyl)methyl]-3-methylbutan-2-amine?
4-bromo-N-[(4-fluoro-2-methylphenyl)methyl]-3-methylbutan-2-amine has a molecular weight of 288.20 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(4-fluoro-2-methylphenyl)methyl]-3-methylbutan-2-amine is sourced from PubChem (CID 114349186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).