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

C15H24BrNO3S — CID 115962988

IUPAC1-[5-bromo-3-methyl-2-(3-methylsulfonylpropoxy)phenyl]butan-2-amine
SMILESCCC(N)Cc1cc(Br)cc(C)c1OCCCS(C)(=O)=O
InChIInChI=1S/C15H24BrNO3S/c1-4-14(17)10-12-9-13(16)8-11(2)15(12)20-6-5-7-21(3,18)19/h8-9,14H,4-7,10,17H2,1-3H3
InChIKeySPHPZVARGYCJNA-UHFFFAOYSA-N
MW378.33 g/mol
LogP2.85
Rot. Bonds8

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

1-[5-bromo-3-methyl-2-(3-methylsulfonylpropoxy)phenyl]butan-2-amine (PubChem CID 115962988) has the molecular formula C15H24BrNO3S and a molecular weight of 378.33 g/mol. Its IUPAC name is 1-[5-bromo-3-methyl-2-(3-methylsulfonylpropoxy)phenyl]butan-2-amine.

Molecular Properties

Compound Name1-[5-bromo-3-methyl-2-(3-methylsulfonylpropoxy)phenyl]butan-2-amine
PubChem CID115962988
Molecular FormulaC15H24BrNO3S
Molecular Weight378.33 g/mol
Exact Mass377.07
IUPAC Name1-[5-bromo-3-methyl-2-(3-methylsulfonylpropoxy)phenyl]butan-2-amine
SMILESCCC(N)Cc1cc(Br)cc(C)c1OCCCS(C)(=O)=O
InChIInChI=1S/C15H24BrNO3S/c1-4-14(17)10-12-9-13(16)8-11(2)15(12)20-6-5-7-21(3,18)19/h8-9,14H,4-7,10,17H2,1-3H3
InChIKeySPHPZVARGYCJNA-UHFFFAOYSA-N
XLogP2.85
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.33
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[5-bromo-3-methyl-2-(3-methylsulfonylpropoxy)phenyl]methanamine
CID 112619833
1-(5-bromo-2-hept-6-enoxy-3-methylphenyl)butan-2-amine
CID 107009957
1-[5-bromo-3-methyl-2-(2-methylbutoxy)phenyl]butan-2-amine
CID 112621761
1-[5-bromo-3-methyl-2-(2-propylsulfonylethoxy)phenyl]propan-2-amine
CID 106728477
1-[3,5-dimethyl-4-(2-methylsulfonylethoxy)phenyl]butan-2-amine
CID 60915943
1-[5-bromo-2-(cyclopropylmethoxy)-3-methylphenyl]butan-2-amine
CID 112621766
2-[2-(2-aminobutyl)-4-bromo-6-methylphenoxy]-N,N-dimethylacetamide
CID 115962991
propan-2-yl 2-[2-(2-aminobutyl)-4-bromo-6-methylphenoxy]acetate
CID 115962903
1-[3,5-difluoro-4-(3-methylsulfonylpropoxy)phenyl]butan-2-amine
CID 79882804
[5-bromo-2-(2-ethylsulfonylethoxy)-3-methylphenyl]methanamine
CID 112619878
1-(5-bromo-2-heptoxy-3-methylphenyl)propan-2-amine
CID 115962769
N-[[5-bromo-3-methyl-2-(2-methylsulfonylethoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 115961693

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-3-methyl-2-(3-methylsulfonylpropoxy)phenyl]butan-2-amine?
The IUPAC name of 1-[5-bromo-3-methyl-2-(3-methylsulfonylpropoxy)phenyl]butan-2-amine (CID 115962988) is 1-[5-bromo-3-methyl-2-(3-methylsulfonylpropoxy)phenyl]butan-2-amine.
What is the SMILES notation for 1-[5-bromo-3-methyl-2-(3-methylsulfonylpropoxy)phenyl]butan-2-amine?
The canonical SMILES for 1-[5-bromo-3-methyl-2-(3-methylsulfonylpropoxy)phenyl]butan-2-amine is CCC(N)Cc1cc(Br)cc(C)c1OCCCS(C)(=O)=O.
What is the InChIKey of 1-[5-bromo-3-methyl-2-(3-methylsulfonylpropoxy)phenyl]butan-2-amine?
The InChIKey is SPHPZVARGYCJNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BrNO3S/c1-4-14(17)10-12-9-13(16)8-11(2)15(12)20-6-5-7-21(3,18)19/h8-9,14H,4-7,10,17H2,1-3H3.
What are the key properties of 1-[5-bromo-3-methyl-2-(3-methylsulfonylpropoxy)phenyl]butan-2-amine?
1-[5-bromo-3-methyl-2-(3-methylsulfonylpropoxy)phenyl]butan-2-amine has a molecular weight of 378.33 g/mol, XLogP of 2.85, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-3-methyl-2-(3-methylsulfonylpropoxy)phenyl]butan-2-amine is sourced from PubChem (CID 115962988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).