5-bromo-2-hexoxyaniline

C12H18BrNO — CID 28994958

IUPAC5-bromo-2-hexoxyaniline
SMILESCCCCCCOc1ccc(Br)cc1N
InChIInChI=1S/C12H18BrNO/c1-2-3-4-5-8-15-12-7-6-10(13)9-11(12)14/h6-7,9H,2-5,8,14H2,1H3
InChIKeyIZOZHKOMJSYKAT-UHFFFAOYSA-N
MW272.19 g/mol
LogP3.99
Rot. Bonds6

About 5-bromo-2-hexoxyaniline

5-bromo-2-hexoxyaniline (PubChem CID 28994958) has the molecular formula C12H18BrNO and a molecular weight of 272.19 g/mol. Its IUPAC name is 5-bromo-2-hexoxyaniline.

Molecular Properties

Compound Name5-bromo-2-hexoxyaniline
PubChem CID28994958
Molecular FormulaC12H18BrNO
Molecular Weight272.19 g/mol
Exact Mass271.06
IUPAC Name5-bromo-2-hexoxyaniline
SMILESCCCCCCOc1ccc(Br)cc1N
InChIInChI=1S/C12H18BrNO/c1-2-3-4-5-8-15-12-7-6-10(13)9-11(12)14/h6-7,9H,2-5,8,14H2,1H3
InChIKeyIZOZHKOMJSYKAT-UHFFFAOYSA-N
XLogP3.99
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.19
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,4-dibromo-1-heptoxybenzene
CID 101293515
2,4-dibromo-1-octoxybenzene
CID 101293529
(5-bromo-2-decoxyphenyl)methanamine
CID 63499328
5-chloro-2-decoxyaniline
CID 55187694
5-bromo-2-(3-ethylsulfonylpropoxy)aniline
CID 65431079
5-methoxy-2-nonoxyaniline
CID 43128995
2-(5-bromo-2-heptoxyphenyl)ethanamine
CID 55199979
(1R)-1-(5-bromo-2-hexoxyphenyl)ethanamine
CID 55220592
(1S)-1-(5-bromo-2-hexoxyphenyl)ethanamine
CID 78937285
1-(5-bromo-2-hexoxyphenyl)butan-2-amine
CID 63421563
butyl 2-(2-amino-4-bromophenoxy)acetate
CID 65429791
4-bromo-2-hexoxy-1-methylbenzene
CID 59244054

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-hexoxyaniline?
The IUPAC name of 5-bromo-2-hexoxyaniline (CID 28994958) is 5-bromo-2-hexoxyaniline.
What is the SMILES notation for 5-bromo-2-hexoxyaniline?
The canonical SMILES for 5-bromo-2-hexoxyaniline is CCCCCCOc1ccc(Br)cc1N.
What is the InChIKey of 5-bromo-2-hexoxyaniline?
The InChIKey is IZOZHKOMJSYKAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO/c1-2-3-4-5-8-15-12-7-6-10(13)9-11(12)14/h6-7,9H,2-5,8,14H2,1H3.
What are the key properties of 5-bromo-2-hexoxyaniline?
5-bromo-2-hexoxyaniline has a molecular weight of 272.19 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-hexoxyaniline is sourced from PubChem (CID 28994958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).