1-[3,5-dibromo-4-[2-(2-methoxyethoxy)ethoxy]phenyl]butan-2-amine

C15H23Br2NO3 — CID 107740015

IUPAC1-[3,5-dibromo-4-[2-(2-methoxyethoxy)ethoxy]phenyl]butan-2-amine
SMILESCCC(N)Cc1cc(Br)c(OCCOCCOC)c(Br)c1
InChIInChI=1S/C15H23Br2NO3/c1-3-12(18)8-11-9-13(16)15(14(17)10-11)21-7-6-20-5-4-19-2/h9-10,12H,3-8,18H2,1-2H3
InChIKeyCSTNHNMBXCXPEC-UHFFFAOYSA-N
MW425.16 g/mol
LogP3.53
Rot. Bonds10

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

1-[3,5-dibromo-4-[2-(2-methoxyethoxy)ethoxy]phenyl]butan-2-amine (PubChem CID 107740015) has the molecular formula C15H23Br2NO3 and a molecular weight of 425.16 g/mol. Its IUPAC name is 1-[3,5-dibromo-4-[2-(2-methoxyethoxy)ethoxy]phenyl]butan-2-amine.

Molecular Properties

Compound Name1-[3,5-dibromo-4-[2-(2-methoxyethoxy)ethoxy]phenyl]butan-2-amine
PubChem CID107740015
Molecular FormulaC15H23Br2NO3
Molecular Weight425.16 g/mol
Exact Mass423.00
IUPAC Name1-[3,5-dibromo-4-[2-(2-methoxyethoxy)ethoxy]phenyl]butan-2-amine
SMILESCCC(N)Cc1cc(Br)c(OCCOCCOC)c(Br)c1
InChIInChI=1S/C15H23Br2NO3/c1-3-12(18)8-11-9-13(16)15(14(17)10-11)21-7-6-20-5-4-19-2/h9-10,12H,3-8,18H2,1-2H3
InChIKeyCSTNHNMBXCXPEC-UHFFFAOYSA-N
XLogP3.53
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.16
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3,5-difluoro-4-(2-methoxyethoxy)phenyl]butan-2-amine
CID 79888080
methyl 2-[4-(2-aminobutyl)-2,6-dibromophenoxy]acetate
CID 107740004
1-[3,5-dibromo-4-(2-ethoxyethoxy)phenyl]propan-2-amine
CID 107739733
[3,5-dibromo-4-[2-(3-methoxypropoxy)ethoxy]phenyl]methanamine
CID 107741510
1-(3-bromo-5-ethoxy-4-pentoxyphenyl)butan-2-amine
CID 63421511
1-[3,5-dibromo-4-(difluoromethoxy)phenyl]butan-2-amine
CID 107739943
1-[4-(2-ethoxyethoxy)-3,5-difluorophenyl]butan-2-amine
CID 79887772
1-[3-bromo-5-methoxy-4-(2-methylsulfonylethoxy)phenyl]butan-2-amine
CID 60916224
1-[3,5-dibromo-4-(2-imidazol-1-ylethoxy)phenyl]butan-2-amine
CID 107740010
1-[2-bromo-5-[2-(3-methoxypropoxy)ethoxy]phenyl]butan-2-amine
CID 103181894
N-[[3,5-dibromo-4-(2-propoxyethoxy)phenyl]methyl]-2-methoxyethanamine
CID 107744907
1-[3-bromo-5-methoxy-4-(2-methylprop-2-enoxy)phenyl]butan-2-amine
CID 54929434

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-dibromo-4-[2-(2-methoxyethoxy)ethoxy]phenyl]butan-2-amine?
The IUPAC name of 1-[3,5-dibromo-4-[2-(2-methoxyethoxy)ethoxy]phenyl]butan-2-amine (CID 107740015) is 1-[3,5-dibromo-4-[2-(2-methoxyethoxy)ethoxy]phenyl]butan-2-amine.
What is the SMILES notation for 1-[3,5-dibromo-4-[2-(2-methoxyethoxy)ethoxy]phenyl]butan-2-amine?
The canonical SMILES for 1-[3,5-dibromo-4-[2-(2-methoxyethoxy)ethoxy]phenyl]butan-2-amine is CCC(N)Cc1cc(Br)c(OCCOCCOC)c(Br)c1.
What is the InChIKey of 1-[3,5-dibromo-4-[2-(2-methoxyethoxy)ethoxy]phenyl]butan-2-amine?
The InChIKey is CSTNHNMBXCXPEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23Br2NO3/c1-3-12(18)8-11-9-13(16)15(14(17)10-11)21-7-6-20-5-4-19-2/h9-10,12H,3-8,18H2,1-2H3.
What are the key properties of 1-[3,5-dibromo-4-[2-(2-methoxyethoxy)ethoxy]phenyl]butan-2-amine?
1-[3,5-dibromo-4-[2-(2-methoxyethoxy)ethoxy]phenyl]butan-2-amine has a molecular weight of 425.16 g/mol, XLogP of 3.53, 10 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-(2-methoxyethoxy)ethoxy]phenyl]butan-2-amine is sourced from PubChem (CID 107740015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).