1-[3,5-dibromo-4-(2-imidazol-1-ylethoxy)phenyl]butan-2-amine

C15H19Br2N3O — CID 107740010

IUPAC1-[3,5-dibromo-4-(2-imidazol-1-ylethoxy)phenyl]butan-2-amine
SMILESCCC(N)Cc1cc(Br)c(OCCn2ccnc2)c(Br)c1
InChIInChI=1S/C15H19Br2N3O/c1-2-12(18)7-11-8-13(16)15(14(17)9-11)21-6-5-20-4-3-19-10-20/h3-4,8-10,12H,2,5-7,18H2,1H3
InChIKeyHPUKHMNOUIELLX-UHFFFAOYSA-N
MW417.15 g/mol
LogP3.77
Rot. Bonds7

About 1-[3,5-dibromo-4-(2-imidazol-1-ylethoxy)phenyl]butan-2-amine

1-[3,5-dibromo-4-(2-imidazol-1-ylethoxy)phenyl]butan-2-amine (PubChem CID 107740010) has the molecular formula C15H19Br2N3O and a molecular weight of 417.15 g/mol. Its IUPAC name is 1-[3,5-dibromo-4-(2-imidazol-1-ylethoxy)phenyl]butan-2-amine.

Molecular Properties

Compound Name1-[3,5-dibromo-4-(2-imidazol-1-ylethoxy)phenyl]butan-2-amine
PubChem CID107740010
Molecular FormulaC15H19Br2N3O
Molecular Weight417.15 g/mol
Exact Mass414.99
IUPAC Name1-[3,5-dibromo-4-(2-imidazol-1-ylethoxy)phenyl]butan-2-amine
SMILESCCC(N)Cc1cc(Br)c(OCCn2ccnc2)c(Br)c1
InChIInChI=1S/C15H19Br2N3O/c1-2-12(18)7-11-8-13(16)15(14(17)9-11)21-6-5-20-4-3-19-10-20/h3-4,8-10,12H,2,5-7,18H2,1H3
InChIKeyHPUKHMNOUIELLX-UHFFFAOYSA-N
XLogP3.77
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.15
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(2-imidazol-1-ylethoxy)-6-methyl-2-pyridinyl]butan-2-amine
CID 79169011
1-[3,5-dibromo-4-[2-(2-methoxyethoxy)ethoxy]phenyl]butan-2-amine
CID 107740015
[3-bromo-4-(3-imidazol-1-ylpropoxy)-5-methoxyphenyl]methanamine
CID 61494999
[4-(2-imidazol-1-ylethoxy)-3,5-dimethylphenyl]methanamine
CID 60878467
1-[2-(3-imidazol-1-ylpropoxy)-5-methylphenyl]butan-2-amine
CID 63326379
1-[2-(4-chloro-2,6-dimethylphenoxy)ethyl]imidazole;hydrochloride
CID 24761429
1-[2-(4-bromo-2-propan-2-ylphenoxy)ethyl]imidazole
CID 2996043
5-bromo-2-(2-imidazol-1-ylethoxy)-3-methylbenzenesulfonamide
CID 82914576
1-(3-bromo-5-ethoxy-4-pentoxyphenyl)butan-2-amine
CID 63421511
1-[3,5-dibromo-4-(difluoromethoxy)phenyl]butan-2-amine
CID 107739943
methyl 2-[4-(2-aminobutyl)-2,6-dibromophenoxy]acetate
CID 107740004
1-[2-(4-ethylphenoxy)ethyl]imidazole
CID 867238

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-dibromo-4-(2-imidazol-1-ylethoxy)phenyl]butan-2-amine?
The IUPAC name of 1-[3,5-dibromo-4-(2-imidazol-1-ylethoxy)phenyl]butan-2-amine (CID 107740010) is 1-[3,5-dibromo-4-(2-imidazol-1-ylethoxy)phenyl]butan-2-amine.
What is the SMILES notation for 1-[3,5-dibromo-4-(2-imidazol-1-ylethoxy)phenyl]butan-2-amine?
The canonical SMILES for 1-[3,5-dibromo-4-(2-imidazol-1-ylethoxy)phenyl]butan-2-amine is CCC(N)Cc1cc(Br)c(OCCn2ccnc2)c(Br)c1.
What is the InChIKey of 1-[3,5-dibromo-4-(2-imidazol-1-ylethoxy)phenyl]butan-2-amine?
The InChIKey is HPUKHMNOUIELLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19Br2N3O/c1-2-12(18)7-11-8-13(16)15(14(17)9-11)21-6-5-20-4-3-19-10-20/h3-4,8-10,12H,2,5-7,18H2,1H3.
What are the key properties of 1-[3,5-dibromo-4-(2-imidazol-1-ylethoxy)phenyl]butan-2-amine?
1-[3,5-dibromo-4-(2-imidazol-1-ylethoxy)phenyl]butan-2-amine has a molecular weight of 417.15 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-dibromo-4-(2-imidazol-1-ylethoxy)phenyl]butan-2-amine is sourced from PubChem (CID 107740010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).