2-(3-bromo-2-decoxyphenyl)ethanamine

C18H30BrNO — CID 63421842

IUPAC2-(3-bromo-2-decoxyphenyl)ethanamine
SMILESCCCCCCCCCCOc1c(Br)cccc1CCN
InChIInChI=1S/C18H30BrNO/c1-2-3-4-5-6-7-8-9-15-21-18-16(13-14-20)11-10-12-17(18)19/h10-12H,2-9,13-15,20H2,1H3
InChIKeyJJDJVGBOQSFULX-UHFFFAOYSA-N
MW356.35 g/mol
LogP5.47
Rot. Bonds12

About 2-(3-bromo-2-decoxyphenyl)ethanamine

2-(3-bromo-2-decoxyphenyl)ethanamine (PubChem CID 63421842) has the molecular formula C18H30BrNO and a molecular weight of 356.35 g/mol. Its IUPAC name is 2-(3-bromo-2-decoxyphenyl)ethanamine.

Molecular Properties

Compound Name2-(3-bromo-2-decoxyphenyl)ethanamine
PubChem CID63421842
Molecular FormulaC18H30BrNO
Molecular Weight356.35 g/mol
Exact Mass355.15
IUPAC Name2-(3-bromo-2-decoxyphenyl)ethanamine
SMILESCCCCCCCCCCOc1c(Br)cccc1CCN
InChIInChI=1S/C18H30BrNO/c1-2-3-4-5-6-7-8-9-15-21-18-16(13-14-20)11-10-12-17(18)19/h10-12H,2-9,13-15,20H2,1H3
InChIKeyJJDJVGBOQSFULX-UHFFFAOYSA-N
XLogP5.47
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.35
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3-bromo-2-nonoxyphenyl)ethanamine
CID 63421758
(3-bromo-2-decoxyphenyl)methanamine
CID 63500475
2-(3-bromo-2-ethoxyphenyl)ethanamine
CID 61391880
1,3-dibromo-2-hexoxybenzene
CID 101293505
2-(3-fluoro-2-pentoxyphenyl)ethanamine
CID 112615154
2-[3-bromo-2-(3-ethylsulfonylpropoxy)phenyl]ethanamine
CID 65095620
2-(3-ethoxy-2-heptoxyphenyl)ethanamine
CID 60905453
1-(3-bromo-2-octoxyphenyl)propan-2-amine
CID 63421974
2-(3-ethoxy-2-pentoxyphenyl)ethanamine
CID 54930821
2-[3-bromo-2-(3-phenoxypropoxy)phenyl]ethanamine
CID 62937844
2-[3-bromo-2-(3-methylbut-3-enoxy)phenyl]ethanamine
CID 114476290
N-[(3-bromo-2-pentoxyphenyl)methyl]ethanamine
CID 55133993

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-2-decoxyphenyl)ethanamine?
The IUPAC name of 2-(3-bromo-2-decoxyphenyl)ethanamine (CID 63421842) is 2-(3-bromo-2-decoxyphenyl)ethanamine.
What is the SMILES notation for 2-(3-bromo-2-decoxyphenyl)ethanamine?
The canonical SMILES for 2-(3-bromo-2-decoxyphenyl)ethanamine is CCCCCCCCCCOc1c(Br)cccc1CCN.
What is the InChIKey of 2-(3-bromo-2-decoxyphenyl)ethanamine?
The InChIKey is JJDJVGBOQSFULX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30BrNO/c1-2-3-4-5-6-7-8-9-15-21-18-16(13-14-20)11-10-12-17(18)19/h10-12H,2-9,13-15,20H2,1H3.
What are the key properties of 2-(3-bromo-2-decoxyphenyl)ethanamine?
2-(3-bromo-2-decoxyphenyl)ethanamine has a molecular weight of 356.35 g/mol, XLogP of 5.47, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-2-decoxyphenyl)ethanamine is sourced from PubChem (CID 63421842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).