1-[5-bromo-3-methyl-2-(2-methylbutoxy)phenyl]butan-2-amine

C16H26BrNO — CID 112621761

IUPAC1-[5-bromo-3-methyl-2-(2-methylbutoxy)phenyl]butan-2-amine
SMILESCCC(C)COc1c(C)cc(Br)cc1CC(N)CC
InChIInChI=1S/C16H26BrNO/c1-5-11(3)10-19-16-12(4)7-14(17)8-13(16)9-15(18)6-2/h7-8,11,15H,5-6,9-10,18H2,1-4H3
InChIKeyRBAVGHZLPKDBIA-UHFFFAOYSA-N
MW328.29 g/mol
LogP4.46
Rot. Bonds7

About 1-[5-bromo-3-methyl-2-(2-methylbutoxy)phenyl]butan-2-amine

1-[5-bromo-3-methyl-2-(2-methylbutoxy)phenyl]butan-2-amine (PubChem CID 112621761) has the molecular formula C16H26BrNO and a molecular weight of 328.29 g/mol. Its IUPAC name is 1-[5-bromo-3-methyl-2-(2-methylbutoxy)phenyl]butan-2-amine.

Molecular Properties

Compound Name1-[5-bromo-3-methyl-2-(2-methylbutoxy)phenyl]butan-2-amine
PubChem CID112621761
Molecular FormulaC16H26BrNO
Molecular Weight328.29 g/mol
Exact Mass327.12
IUPAC Name1-[5-bromo-3-methyl-2-(2-methylbutoxy)phenyl]butan-2-amine
SMILESCCC(C)COc1c(C)cc(Br)cc1CC(N)CC
InChIInChI=1S/C16H26BrNO/c1-5-11(3)10-19-16-12(4)7-14(17)8-13(16)9-15(18)6-2/h7-8,11,15H,5-6,9-10,18H2,1-4H3
InChIKeyRBAVGHZLPKDBIA-UHFFFAOYSA-N
XLogP4.46
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.29
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[5-bromo-2-(cyclopropylmethoxy)-3-methylphenyl]butan-2-amine
CID 112621766
propan-2-yl 2-[2-(2-aminobutyl)-4-bromo-6-methylphenoxy]acetate
CID 115962903
1-[5-bromo-3-methyl-2-(3-methylsulfonylpropoxy)phenyl]butan-2-amine
CID 115962988
2-[2-(2-aminobutyl)-4-bromo-6-methylphenoxy]-N,N-dimethylacetamide
CID 115962991
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
2-[2-(2-aminobutyl)-4-bromo-6-methylphenoxy]-N-methylpropanamide
CID 115962935
2-[2-(2-aminobutyl)-4-bromo-6-methylphenoxy]-N-(cyanomethyl)acetamide
CID 115962971
5-bromo-1-(bromomethyl)-2-(2,4-dimethylpentoxy)-3-methylbenzene
CID 114200337
1-[5-bromo-3-methyl-2-(2-propan-2-yloxyethoxy)phenyl]propan-2-amine
CID 112621660
1-(3,5-dibromo-2-methoxyphenyl)butan-2-amine
CID 170889165
1-(5-bromo-2-heptoxy-3-methylphenyl)propan-2-amine
CID 115962769

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-3-methyl-2-(2-methylbutoxy)phenyl]butan-2-amine?
The IUPAC name of 1-[5-bromo-3-methyl-2-(2-methylbutoxy)phenyl]butan-2-amine (CID 112621761) is 1-[5-bromo-3-methyl-2-(2-methylbutoxy)phenyl]butan-2-amine.
What is the SMILES notation for 1-[5-bromo-3-methyl-2-(2-methylbutoxy)phenyl]butan-2-amine?
The canonical SMILES for 1-[5-bromo-3-methyl-2-(2-methylbutoxy)phenyl]butan-2-amine is CCC(C)COc1c(C)cc(Br)cc1CC(N)CC.
What is the InChIKey of 1-[5-bromo-3-methyl-2-(2-methylbutoxy)phenyl]butan-2-amine?
The InChIKey is RBAVGHZLPKDBIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BrNO/c1-5-11(3)10-19-16-12(4)7-14(17)8-13(16)9-15(18)6-2/h7-8,11,15H,5-6,9-10,18H2,1-4H3.
What are the key properties of 1-[5-bromo-3-methyl-2-(2-methylbutoxy)phenyl]butan-2-amine?
1-[5-bromo-3-methyl-2-(2-methylbutoxy)phenyl]butan-2-amine has a molecular weight of 328.29 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-3-methyl-2-(2-methylbutoxy)phenyl]butan-2-amine is sourced from PubChem (CID 112621761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).