1-(5-bromo-2-iodophenyl)-N-ethyl-4-methoxybutan-1-amine

C13H19BrINO — CID 114033016

IUPAC1-(5-bromo-2-iodophenyl)-N-ethyl-4-methoxybutan-1-amine
SMILESCCNC(CCCOC)c1cc(Br)ccc1I
InChIInChI=1S/C13H19BrINO/c1-3-16-13(5-4-8-17-2)11-9-10(14)6-7-12(11)15/h6-7,9,13,16H,3-5,8H2,1-2H3
InChIKeyLAKZQXAWRUCAPS-UHFFFAOYSA-N
MW412.11 g/mol
LogP4.13
Rot. Bonds7

About 1-(5-bromo-2-iodophenyl)-N-ethyl-4-methoxybutan-1-amine

1-(5-bromo-2-iodophenyl)-N-ethyl-4-methoxybutan-1-amine (PubChem CID 114033016) has the molecular formula C13H19BrINO and a molecular weight of 412.11 g/mol. Its IUPAC name is 1-(5-bromo-2-iodophenyl)-N-ethyl-4-methoxybutan-1-amine.

Molecular Properties

Compound Name1-(5-bromo-2-iodophenyl)-N-ethyl-4-methoxybutan-1-amine
PubChem CID114033016
Molecular FormulaC13H19BrINO
Molecular Weight412.11 g/mol
Exact Mass410.97
IUPAC Name1-(5-bromo-2-iodophenyl)-N-ethyl-4-methoxybutan-1-amine
SMILESCCNC(CCCOC)c1cc(Br)ccc1I
InChIInChI=1S/C13H19BrINO/c1-3-16-13(5-4-8-17-2)11-9-10(14)6-7-12(11)15/h6-7,9,13,16H,3-5,8H2,1-2H3
InChIKeyLAKZQXAWRUCAPS-UHFFFAOYSA-N
XLogP4.13
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.11
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(5-chloro-2-fluorophenyl)-N-ethyl-4-methoxybutan-1-amine
CID 114886474
1-(4-chloro-2-fluorophenyl)-N-ethyl-4-methoxybutan-1-amine
CID 78924376
1-(4-bromo-2-methylphenyl)-4-methoxy-N-methylbutan-1-amine
CID 105054811
N-ethyl-4-methoxy-1-(2-methylsulfanylphenyl)butan-1-amine
CID 105054904
1-(3-bromo-4-methoxyphenyl)-N-ethyl-4-methoxybutan-1-amine
CID 105054751
1-(2-chloro-4-fluorophenyl)-N-ethyl-4-methoxybutan-1-amine
CID 55152994
1-(4-bromo-2-methoxyphenyl)-N-ethyl-5,5,5-trifluoropentan-1-amine
CID 105024137
N-ethyl-4-methoxy-1-[2-(2-methoxyethoxy)phenyl]butan-1-amine
CID 104660193
1-(5-bromo-2-chlorophenyl)-N-ethyloctan-1-amine
CID 115832368
1-(7-bromo-1-benzofuran-2-yl)-N-ethyl-4-methoxybutan-1-amine
CID 105190303
1-(2,4-dibromophenyl)-N-ethylnonan-1-amine
CID 107945403
1-(2,4-dibromophenyl)-N-ethyl-5,5,5-trifluoropentan-1-amine
CID 107946545

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-iodophenyl)-N-ethyl-4-methoxybutan-1-amine?
The IUPAC name of 1-(5-bromo-2-iodophenyl)-N-ethyl-4-methoxybutan-1-amine (CID 114033016) is 1-(5-bromo-2-iodophenyl)-N-ethyl-4-methoxybutan-1-amine.
What is the SMILES notation for 1-(5-bromo-2-iodophenyl)-N-ethyl-4-methoxybutan-1-amine?
The canonical SMILES for 1-(5-bromo-2-iodophenyl)-N-ethyl-4-methoxybutan-1-amine is CCNC(CCCOC)c1cc(Br)ccc1I.
What is the InChIKey of 1-(5-bromo-2-iodophenyl)-N-ethyl-4-methoxybutan-1-amine?
The InChIKey is LAKZQXAWRUCAPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrINO/c1-3-16-13(5-4-8-17-2)11-9-10(14)6-7-12(11)15/h6-7,9,13,16H,3-5,8H2,1-2H3.
What are the key properties of 1-(5-bromo-2-iodophenyl)-N-ethyl-4-methoxybutan-1-amine?
1-(5-bromo-2-iodophenyl)-N-ethyl-4-methoxybutan-1-amine has a molecular weight of 412.11 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-iodophenyl)-N-ethyl-4-methoxybutan-1-amine is sourced from PubChem (CID 114033016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).