N-[[3-bromo-4-(2-methylsulfonylethoxy)phenyl]methyl]propan-2-amine

C13H20BrNO3S — CID 63045692

IUPACN-[[3-bromo-4-(2-methylsulfonylethoxy)phenyl]methyl]propan-2-amine
SMILESCC(C)NCc1ccc(OCCS(C)(=O)=O)c(Br)c1
InChIInChI=1S/C13H20BrNO3S/c1-10(2)15-9-11-4-5-13(12(14)8-11)18-6-7-19(3,16)17/h4-5,8,10,15H,6-7,9H2,1-3H3
InChIKeyINRYKUIYUYAJMP-UHFFFAOYSA-N
MW350.28 g/mol
LogP2.37
Rot. Bonds7

About N-[[3-bromo-4-(2-methylsulfonylethoxy)phenyl]methyl]propan-2-amine

N-[[3-bromo-4-(2-methylsulfonylethoxy)phenyl]methyl]propan-2-amine (PubChem CID 63045692) has the molecular formula C13H20BrNO3S and a molecular weight of 350.28 g/mol. Its IUPAC name is N-[[3-bromo-4-(2-methylsulfonylethoxy)phenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[3-bromo-4-(2-methylsulfonylethoxy)phenyl]methyl]propan-2-amine
PubChem CID63045692
Molecular FormulaC13H20BrNO3S
Molecular Weight350.28 g/mol
Exact Mass349.03
IUPAC NameN-[[3-bromo-4-(2-methylsulfonylethoxy)phenyl]methyl]propan-2-amine
SMILESCC(C)NCc1ccc(OCCS(C)(=O)=O)c(Br)c1
InChIInChI=1S/C13H20BrNO3S/c1-10(2)15-9-11-4-5-13(12(14)8-11)18-6-7-19(3,16)17/h4-5,8,10,15H,6-7,9H2,1-3H3
InChIKeyINRYKUIYUYAJMP-UHFFFAOYSA-N
XLogP2.37
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.28
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-4-(chloromethyl)-1-(2-methylsulfonylethoxy)benzene
CID 63051476
N-[(3-bromo-4-octoxyphenyl)methyl]propan-2-amine
CID 63501051
N-[[3-bromo-4-(3-methylsulfanylpropoxy)phenyl]methyl]propan-2-amine
CID 113473368
N-[[3-bromo-4-(2-propoxyethoxy)phenyl]methyl]propan-2-amine
CID 106450102
N-[[3-bromo-4-(3-methylsulfonylpropoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 63190499
N-[(3-bromo-4-prop-2-enoxyphenyl)methyl]propan-2-amine
CID 60657611
3-[2-bromo-4-[(propan-2-ylamino)methyl]phenoxy]-N-ethylpropanamide
CID 63044681
methyl 2-[2-bromo-4-[(propan-2-ylamino)methyl]phenoxy]acetate
CID 63044853
N-[[4-(2-ethylsulfonylethoxy)-3-methoxyphenyl]methyl]propan-2-amine
CID 43807428
N-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methyl]propan-2-amine
CID 63045368
2-bromo-4-methoxy-1-(2-methylsulfonylethoxy)benzene
CID 104707500
N-[[3-bromo-4-(2-pyridin-3-ylethoxy)phenyl]methyl]propan-2-amine
CID 63264808

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-(2-methylsulfonylethoxy)phenyl]methyl]propan-2-amine?
The IUPAC name of N-[[3-bromo-4-(2-methylsulfonylethoxy)phenyl]methyl]propan-2-amine (CID 63045692) is N-[[3-bromo-4-(2-methylsulfonylethoxy)phenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[3-bromo-4-(2-methylsulfonylethoxy)phenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[3-bromo-4-(2-methylsulfonylethoxy)phenyl]methyl]propan-2-amine is CC(C)NCc1ccc(OCCS(C)(=O)=O)c(Br)c1.
What is the InChIKey of N-[[3-bromo-4-(2-methylsulfonylethoxy)phenyl]methyl]propan-2-amine?
The InChIKey is INRYKUIYUYAJMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO3S/c1-10(2)15-9-11-4-5-13(12(14)8-11)18-6-7-19(3,16)17/h4-5,8,10,15H,6-7,9H2,1-3H3.
What are the key properties of N-[[3-bromo-4-(2-methylsulfonylethoxy)phenyl]methyl]propan-2-amine?
N-[[3-bromo-4-(2-methylsulfonylethoxy)phenyl]methyl]propan-2-amine has a molecular weight of 350.28 g/mol, XLogP of 2.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-4-(2-methylsulfonylethoxy)phenyl]methyl]propan-2-amine is sourced from PubChem (CID 63045692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).