propan-2-yl 2-[2-(2-aminobutyl)-4-bromo-6-methylphenoxy]acetate

C16H24BrNO3 — CID 115962903

IUPACpropan-2-yl 2-[2-(2-aminobutyl)-4-bromo-6-methylphenoxy]acetate
SMILESCCC(N)Cc1cc(Br)cc(C)c1OCC(=O)OC(C)C
InChIInChI=1S/C16H24BrNO3/c1-5-14(18)8-12-7-13(17)6-11(4)16(12)20-9-15(19)21-10(2)3/h6-7,10,14H,5,8-9,18H2,1-4H3
InChIKeyFRNYEYHHMVGQHD-UHFFFAOYSA-N
MW358.28 g/mol
LogP3.37
Rot. Bonds7

About propan-2-yl 2-[2-(2-aminobutyl)-4-bromo-6-methylphenoxy]acetate

propan-2-yl 2-[2-(2-aminobutyl)-4-bromo-6-methylphenoxy]acetate (PubChem CID 115962903) has the molecular formula C16H24BrNO3 and a molecular weight of 358.28 g/mol. Its IUPAC name is propan-2-yl 2-[2-(2-aminobutyl)-4-bromo-6-methylphenoxy]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[2-(2-aminobutyl)-4-bromo-6-methylphenoxy]acetate
PubChem CID115962903
Molecular FormulaC16H24BrNO3
Molecular Weight358.28 g/mol
Exact Mass357.09
IUPAC Namepropan-2-yl 2-[2-(2-aminobutyl)-4-bromo-6-methylphenoxy]acetate
SMILESCCC(N)Cc1cc(Br)cc(C)c1OCC(=O)OC(C)C
InChIInChI=1S/C16H24BrNO3/c1-5-14(18)8-12-7-13(17)6-11(4)16(12)20-9-15(19)21-10(2)3/h6-7,10,14H,5,8-9,18H2,1-4H3
InChIKeyFRNYEYHHMVGQHD-UHFFFAOYSA-N
XLogP3.37
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.28
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(2-aminobutyl)-4-bromo-6-methylphenoxy]-N,N-dimethylacetamide
CID 115962991
2-[2-(2-aminobutyl)-4-bromo-6-methylphenoxy]-N-(cyanomethyl)acetamide
CID 115962971
1-[5-bromo-3-methyl-2-(2-methylbutoxy)phenyl]butan-2-amine
CID 112621761
2-[2-(2-aminobutyl)-4-bromo-6-methylphenoxy]-N-methylpropanamide
CID 115962935
1-[5-bromo-3-methyl-2-(3-methylsulfonylpropoxy)phenyl]butan-2-amine
CID 115962988
1-[5-bromo-2-(cyclopropylmethoxy)-3-methylphenyl]butan-2-amine
CID 112621766
2-[2-(2-aminopropyl)-4-bromo-6-methylphenoxy]-N,N-diethylacetamide
CID 115962824
ethyl 2-(4-bromo-2,6-dimethylphenoxy)acetate
CID 875019
1-(5-bromo-2-hept-6-enoxy-3-methylphenyl)butan-2-amine
CID 107009957
1-[5-bromo-3-methyl-2-(oxan-4-ylmethoxy)phenyl]butan-2-amine
CID 115962930
1-[5-bromo-3-methyl-2-(2-propan-2-yloxyethoxy)phenyl]propan-2-amine
CID 112621660
butyl 2-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]acetate
CID 112621145

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[2-(2-aminobutyl)-4-bromo-6-methylphenoxy]acetate?
The IUPAC name of propan-2-yl 2-[2-(2-aminobutyl)-4-bromo-6-methylphenoxy]acetate (CID 115962903) is propan-2-yl 2-[2-(2-aminobutyl)-4-bromo-6-methylphenoxy]acetate.
What is the SMILES notation for propan-2-yl 2-[2-(2-aminobutyl)-4-bromo-6-methylphenoxy]acetate?
The canonical SMILES for propan-2-yl 2-[2-(2-aminobutyl)-4-bromo-6-methylphenoxy]acetate is CCC(N)Cc1cc(Br)cc(C)c1OCC(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2-[2-(2-aminobutyl)-4-bromo-6-methylphenoxy]acetate?
The InChIKey is FRNYEYHHMVGQHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO3/c1-5-14(18)8-12-7-13(17)6-11(4)16(12)20-9-15(19)21-10(2)3/h6-7,10,14H,5,8-9,18H2,1-4H3.
What are the key properties of propan-2-yl 2-[2-(2-aminobutyl)-4-bromo-6-methylphenoxy]acetate?
propan-2-yl 2-[2-(2-aminobutyl)-4-bromo-6-methylphenoxy]acetate has a molecular weight of 358.28 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[2-(2-aminobutyl)-4-bromo-6-methylphenoxy]acetate is sourced from PubChem (CID 115962903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).