N-[(3,4-dibromophenyl)methyl]-2-methyl-2-methylsulfonylpropan-1-amine

C12H17Br2NO2S — CID 115693255

IUPACN-[(3,4-dibromophenyl)methyl]-2-methyl-2-methylsulfonylpropan-1-amine
SMILESCC(C)(CNCc1ccc(Br)c(Br)c1)S(C)(=O)=O
InChIInChI=1S/C12H17Br2NO2S/c1-12(2,18(3,16)17)8-15-7-9-4-5-10(13)11(14)6-9/h4-6,15H,7-8H2,1-3H3
InChIKeyWKCGHKVJKLNXFE-UHFFFAOYSA-N
MW399.15 g/mol
LogP3.12
Rot. Bonds5

About N-[(3,4-dibromophenyl)methyl]-2-methyl-2-methylsulfonylpropan-1-amine

N-[(3,4-dibromophenyl)methyl]-2-methyl-2-methylsulfonylpropan-1-amine (PubChem CID 115693255) has the molecular formula C12H17Br2NO2S and a molecular weight of 399.15 g/mol. Its IUPAC name is N-[(3,4-dibromophenyl)methyl]-2-methyl-2-methylsulfonylpropan-1-amine.

Molecular Properties

Compound NameN-[(3,4-dibromophenyl)methyl]-2-methyl-2-methylsulfonylpropan-1-amine
PubChem CID115693255
Molecular FormulaC12H17Br2NO2S
Molecular Weight399.15 g/mol
Exact Mass396.93
IUPAC NameN-[(3,4-dibromophenyl)methyl]-2-methyl-2-methylsulfonylpropan-1-amine
SMILESCC(C)(CNCc1ccc(Br)c(Br)c1)S(C)(=O)=O
InChIInChI=1S/C12H17Br2NO2S/c1-12(2,18(3,16)17)8-15-7-9-4-5-10(13)11(14)6-9/h4-6,15H,7-8H2,1-3H3
InChIKeyWKCGHKVJKLNXFE-UHFFFAOYSA-N
XLogP3.12
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.15
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3,5-dimethylphenyl)methyl]-2-methyl-2-methylsulfonylpropan-1-amine
CID 79551848
3-[(3,4-dibromophenyl)methylamino]-2,2-dimethylpropanenitrile
CID 104587331
N-[(3-bromo-5-fluorophenyl)methyl]-2-methyl-2-methylsulfonylpropan-1-amine
CID 79710055
N-[(3,5-dichlorophenyl)methyl]-2-methyl-2-methylsulfonylpropan-1-amine
CID 79551707
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methyl-2-methylsulfonylpropan-1-amine
CID 79563477
N-[(3,4-dibromophenyl)methyl]ethanamine
CID 115692981
tert-butyl N-[1-[(3,4-dibromophenyl)methylamino]-2-methylpropan-2-yl]carbamate
CID 107249883
2-methyl-2-methylsulfonyl-N-(pyrimidin-5-ylmethyl)propan-1-amine
CID 79551978
2-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2-methylsulfonylpropan-1-amine
CID 79551486
N-[(3-bromo-4-methylphenyl)methyl]-2,2-dimethylpropan-1-amine
CID 105401425
N-[(3,4-dibromophenyl)methyl]prop-2-yn-1-amine
CID 115692967
N-[(3,4-dibromophenyl)methyl]-1-methylsulfonylpropan-2-amine
CID 115693206

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dibromophenyl)methyl]-2-methyl-2-methylsulfonylpropan-1-amine?
The IUPAC name of N-[(3,4-dibromophenyl)methyl]-2-methyl-2-methylsulfonylpropan-1-amine (CID 115693255) is N-[(3,4-dibromophenyl)methyl]-2-methyl-2-methylsulfonylpropan-1-amine.
What is the SMILES notation for N-[(3,4-dibromophenyl)methyl]-2-methyl-2-methylsulfonylpropan-1-amine?
The canonical SMILES for N-[(3,4-dibromophenyl)methyl]-2-methyl-2-methylsulfonylpropan-1-amine is CC(C)(CNCc1ccc(Br)c(Br)c1)S(C)(=O)=O.
What is the InChIKey of N-[(3,4-dibromophenyl)methyl]-2-methyl-2-methylsulfonylpropan-1-amine?
The InChIKey is WKCGHKVJKLNXFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17Br2NO2S/c1-12(2,18(3,16)17)8-15-7-9-4-5-10(13)11(14)6-9/h4-6,15H,7-8H2,1-3H3.
What are the key properties of N-[(3,4-dibromophenyl)methyl]-2-methyl-2-methylsulfonylpropan-1-amine?
N-[(3,4-dibromophenyl)methyl]-2-methyl-2-methylsulfonylpropan-1-amine has a molecular weight of 399.15 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dibromophenyl)methyl]-2-methyl-2-methylsulfonylpropan-1-amine is sourced from PubChem (CID 115693255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).