2-[5-bromo-2-(2-butoxyethoxy)-3-methylphenyl]ethanamine

C15H24BrNO2 — CID 112621647

IUPAC2-[5-bromo-2-(2-butoxyethoxy)-3-methylphenyl]ethanamine
SMILESCCCCOCCOc1c(C)cc(Br)cc1CCN
InChIInChI=1S/C15H24BrNO2/c1-3-4-7-18-8-9-19-15-12(2)10-14(16)11-13(15)5-6-17/h10-11H,3-9,17H2,1-2H3
InChIKeyXCKRBHHOFBGSCS-UHFFFAOYSA-N
MW330.27 g/mol
LogP3.45
Rot. Bonds9

About 2-[5-bromo-2-(2-butoxyethoxy)-3-methylphenyl]ethanamine

2-[5-bromo-2-(2-butoxyethoxy)-3-methylphenyl]ethanamine (PubChem CID 112621647) has the molecular formula C15H24BrNO2 and a molecular weight of 330.27 g/mol. Its IUPAC name is 2-[5-bromo-2-(2-butoxyethoxy)-3-methylphenyl]ethanamine.

Molecular Properties

Compound Name2-[5-bromo-2-(2-butoxyethoxy)-3-methylphenyl]ethanamine
PubChem CID112621647
Molecular FormulaC15H24BrNO2
Molecular Weight330.27 g/mol
Exact Mass329.10
IUPAC Name2-[5-bromo-2-(2-butoxyethoxy)-3-methylphenyl]ethanamine
SMILESCCCCOCCOc1c(C)cc(Br)cc1CCN
InChIInChI=1S/C15H24BrNO2/c1-3-4-7-18-8-9-19-15-12(2)10-14(16)11-13(15)5-6-17/h10-11H,3-9,17H2,1-2H3
InChIKeyXCKRBHHOFBGSCS-UHFFFAOYSA-N
XLogP3.45
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.27
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(5-bromo-2-hexoxy-3-methylphenyl)ethanamine
CID 112621515
[5-bromo-2-(2-butoxyethoxy)-3-methylphenyl]methanol
CID 112621049
1-[5-bromo-2-(2-butoxyethoxy)-3-methylphenyl]propan-2-amine
CID 115962897
2-[5-bromo-3-methyl-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]ethanamine
CID 112621624
5-[2-(2-aminoethyl)-4-bromo-6-methylphenoxy]pentanenitrile
CID 112621576
(5-bromo-2-hexoxy-3-methylphenyl)methanamine
CID 112619692
[5-bromo-2-(3-ethoxypropoxy)-3-methylphenyl]methanamine
CID 112619829
5-bromo-1-(chloromethyl)-3-methyl-2-pentoxybenzene
CID 112621234
1-[5-bromo-3-methyl-2-(2-propoxyethoxy)phenyl]propan-2-amine
CID 106455680
4-[2-(2-aminoethyl)-4-bromo-6-methylphenoxy]-N,N-dimethylbutanamide
CID 115962707
5-bromo-1-(chloromethyl)-3-methyl-2-octoxybenzene
CID 112621183
5-bromo-3-methyl-2-(2-propoxyethoxy)aniline
CID 54853076

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-2-(2-butoxyethoxy)-3-methylphenyl]ethanamine?
The IUPAC name of 2-[5-bromo-2-(2-butoxyethoxy)-3-methylphenyl]ethanamine (CID 112621647) is 2-[5-bromo-2-(2-butoxyethoxy)-3-methylphenyl]ethanamine.
What is the SMILES notation for 2-[5-bromo-2-(2-butoxyethoxy)-3-methylphenyl]ethanamine?
The canonical SMILES for 2-[5-bromo-2-(2-butoxyethoxy)-3-methylphenyl]ethanamine is CCCCOCCOc1c(C)cc(Br)cc1CCN.
What is the InChIKey of 2-[5-bromo-2-(2-butoxyethoxy)-3-methylphenyl]ethanamine?
The InChIKey is XCKRBHHOFBGSCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BrNO2/c1-3-4-7-18-8-9-19-15-12(2)10-14(16)11-13(15)5-6-17/h10-11H,3-9,17H2,1-2H3.
What are the key properties of 2-[5-bromo-2-(2-butoxyethoxy)-3-methylphenyl]ethanamine?
2-[5-bromo-2-(2-butoxyethoxy)-3-methylphenyl]ethanamine has a molecular weight of 330.27 g/mol, XLogP of 3.45, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-2-(2-butoxyethoxy)-3-methylphenyl]ethanamine is sourced from PubChem (CID 112621647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).