N-[(4-bromo-2-fluorophenyl)methyl]-1-methoxy-3-methylbutan-2-amine

C13H19BrFNO — CID 65049646

IUPACN-[(4-bromo-2-fluorophenyl)methyl]-1-methoxy-3-methylbutan-2-amine
SMILESCOCC(NCc1ccc(Br)cc1F)C(C)C
InChIInChI=1S/C13H19BrFNO/c1-9(2)13(8-17-3)16-7-10-4-5-11(14)6-12(10)15/h4-6,9,13,16H,7-8H2,1-3H3
InChIKeyXJHCHOCUEIYMHS-UHFFFAOYSA-N
MW304.20 g/mol
LogP3.35
Rot. Bonds6

About N-[(4-bromo-2-fluorophenyl)methyl]-1-methoxy-3-methylbutan-2-amine

N-[(4-bromo-2-fluorophenyl)methyl]-1-methoxy-3-methylbutan-2-amine (PubChem CID 65049646) has the molecular formula C13H19BrFNO and a molecular weight of 304.20 g/mol. Its IUPAC name is N-[(4-bromo-2-fluorophenyl)methyl]-1-methoxy-3-methylbutan-2-amine.

Molecular Properties

Compound NameN-[(4-bromo-2-fluorophenyl)methyl]-1-methoxy-3-methylbutan-2-amine
PubChem CID65049646
Molecular FormulaC13H19BrFNO
Molecular Weight304.20 g/mol
Exact Mass303.06
IUPAC NameN-[(4-bromo-2-fluorophenyl)methyl]-1-methoxy-3-methylbutan-2-amine
SMILESCOCC(NCc1ccc(Br)cc1F)C(C)C
InChIInChI=1S/C13H19BrFNO/c1-9(2)13(8-17-3)16-7-10-4-5-11(14)6-12(10)15/h4-6,9,13,16H,7-8H2,1-3H3
InChIKeyXJHCHOCUEIYMHS-UHFFFAOYSA-N
XLogP3.35
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.20
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(4-bromo-2-fluorophenyl)methyl]-3-methylbutan-2-amine
CID 43242831
N-[(5-bromo-2-fluorophenyl)methyl]-1-ethoxy-3-methylbutan-2-amine
CID 103271161
3-fluoro-4-[[(1-methoxy-3-methylbutan-2-yl)amino]methyl]benzamide
CID 65049143
N-[(5-bromo-2-propoxyphenyl)methyl]-1-methoxy-3-methylbutan-2-amine
CID 65047756
N-[(4-fluoro-2-methylphenyl)methyl]-1-methoxy-3-methylbutan-2-amine
CID 65048786
N-[(4-bromo-2-fluorophenyl)methyl]-3-ethylpentan-2-amine
CID 63842766
(2S)-2-[(4-bromo-2-fluorophenyl)methylamino]butan-1-ol
CID 51863621
N-[(4-chloro-2-methylphenyl)methyl]-1-methoxy-3-methylbutan-2-amine
CID 104854261
(1S)-N-[(4-bromo-2-fluorophenyl)methyl]-1-(4-fluorophenyl)ethanamine
CID 81347202
(1R)-N-[(4-bromo-2-fluorophenyl)methyl]-1-(2-methylphenyl)ethanamine
CID 81375118
methyl 2-[(4-bromo-2-fluorophenyl)methylamino]-3-methylpentanoate
CID 43230998
(1R)-N-[(4-bromo-2-fluorophenyl)methyl]-1-(3-methoxyphenyl)ethanamine
CID 81376064

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2-fluorophenyl)methyl]-1-methoxy-3-methylbutan-2-amine?
The IUPAC name of N-[(4-bromo-2-fluorophenyl)methyl]-1-methoxy-3-methylbutan-2-amine (CID 65049646) is N-[(4-bromo-2-fluorophenyl)methyl]-1-methoxy-3-methylbutan-2-amine.
What is the SMILES notation for N-[(4-bromo-2-fluorophenyl)methyl]-1-methoxy-3-methylbutan-2-amine?
The canonical SMILES for N-[(4-bromo-2-fluorophenyl)methyl]-1-methoxy-3-methylbutan-2-amine is COCC(NCc1ccc(Br)cc1F)C(C)C.
What is the InChIKey of N-[(4-bromo-2-fluorophenyl)methyl]-1-methoxy-3-methylbutan-2-amine?
The InChIKey is XJHCHOCUEIYMHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrFNO/c1-9(2)13(8-17-3)16-7-10-4-5-11(14)6-12(10)15/h4-6,9,13,16H,7-8H2,1-3H3.
What are the key properties of N-[(4-bromo-2-fluorophenyl)methyl]-1-methoxy-3-methylbutan-2-amine?
N-[(4-bromo-2-fluorophenyl)methyl]-1-methoxy-3-methylbutan-2-amine has a molecular weight of 304.20 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-2-fluorophenyl)methyl]-1-methoxy-3-methylbutan-2-amine is sourced from PubChem (CID 65049646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).