N-[1-(5-bromo-2-fluorophenyl)ethyl]-1-methoxybutan-2-amine

C13H19BrFNO — CID 81338305

IUPACN-[1-(5-bromo-2-fluorophenyl)ethyl]-1-methoxybutan-2-amine
SMILESCCC(COC)NC(C)c1cc(Br)ccc1F
InChIInChI=1S/C13H19BrFNO/c1-4-11(8-17-3)16-9(2)12-7-10(14)5-6-13(12)15/h5-7,9,11,16H,4,8H2,1-3H3
InChIKeySXUXPKHGRDTDLA-UHFFFAOYSA-N
MW304.20 g/mol
LogP3.66
Rot. Bonds6

About N-[1-(5-bromo-2-fluorophenyl)ethyl]-1-methoxybutan-2-amine

N-[1-(5-bromo-2-fluorophenyl)ethyl]-1-methoxybutan-2-amine (PubChem CID 81338305) has the molecular formula C13H19BrFNO and a molecular weight of 304.20 g/mol. Its IUPAC name is N-[1-(5-bromo-2-fluorophenyl)ethyl]-1-methoxybutan-2-amine.

Molecular Properties

Compound NameN-[1-(5-bromo-2-fluorophenyl)ethyl]-1-methoxybutan-2-amine
PubChem CID81338305
Molecular FormulaC13H19BrFNO
Molecular Weight304.20 g/mol
Exact Mass303.06
IUPAC NameN-[1-(5-bromo-2-fluorophenyl)ethyl]-1-methoxybutan-2-amine
SMILESCCC(COC)NC(C)c1cc(Br)ccc1F
InChIInChI=1S/C13H19BrFNO/c1-4-11(8-17-3)16-9(2)12-7-10(14)5-6-13(12)15/h5-7,9,11,16H,4,8H2,1-3H3
InChIKeySXUXPKHGRDTDLA-UHFFFAOYSA-N
XLogP3.66
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 ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl N-[2-[1-(5-bromo-2-fluorophenyl)ethylamino]butyl]carbamate
CID 107251064
(3R)-3-[1-(5-bromo-2-fluorophenyl)ethylamino]butan-1-ol
CID 103871607
1-(5-bromo-2-fluorophenyl)-3-methoxy-2-methylpropan-1-ol
CID 115624906
(1R)-N-[1-(5-bromo-2-fluorophenyl)ethyl]-1-(4-methoxyphenyl)ethanamine
CID 82964495
N-[1-(4-bromo-2-fluorophenyl)ethyl]-1-methylsulfanylbutan-2-amine
CID 113494561
N-[1-(5-bromo-2-fluorophenyl)ethyl]-2,2-dimethoxyethanamine
CID 82964758
N-[1-(5-bromo-2-fluorophenyl)ethyl]-1-(3-chlorophenyl)propan-1-amine
CID 82964592
1-methoxy-N-[(1R)-1-(2-methylphenyl)ethyl]butan-2-amine
CID 81373255
1-(5-bromo-2-fluorophenyl)-N-[(5-bromo-2-fluorophenyl)methyl]ethanamine
CID 82964766
1-(5-bromo-2-fluorophenyl)-2-methylbutan-1-amine
CID 79742752
N-[1-(5-bromo-2-fluorophenyl)ethyl]-1-(1,3-thiazol-2-yl)propan-1-amine
CID 81339461
N-[1-(5-bromo-2-fluorophenyl)ethyl]-2,2-dimethylpropan-1-amine
CID 82963868

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-bromo-2-fluorophenyl)ethyl]-1-methoxybutan-2-amine?
The IUPAC name of N-[1-(5-bromo-2-fluorophenyl)ethyl]-1-methoxybutan-2-amine (CID 81338305) is N-[1-(5-bromo-2-fluorophenyl)ethyl]-1-methoxybutan-2-amine.
What is the SMILES notation for N-[1-(5-bromo-2-fluorophenyl)ethyl]-1-methoxybutan-2-amine?
The canonical SMILES for N-[1-(5-bromo-2-fluorophenyl)ethyl]-1-methoxybutan-2-amine is CCC(COC)NC(C)c1cc(Br)ccc1F.
What is the InChIKey of N-[1-(5-bromo-2-fluorophenyl)ethyl]-1-methoxybutan-2-amine?
The InChIKey is SXUXPKHGRDTDLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrFNO/c1-4-11(8-17-3)16-9(2)12-7-10(14)5-6-13(12)15/h5-7,9,11,16H,4,8H2,1-3H3.
What are the key properties of N-[1-(5-bromo-2-fluorophenyl)ethyl]-1-methoxybutan-2-amine?
N-[1-(5-bromo-2-fluorophenyl)ethyl]-1-methoxybutan-2-amine has a molecular weight of 304.20 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-bromo-2-fluorophenyl)ethyl]-1-methoxybutan-2-amine is sourced from PubChem (CID 81338305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).