N-[(5-bromo-3-pyridinyl)methyl]-3-methylsulfonylpropan-1-amine

C10H15BrN2O2S — CID 104796774

IUPACN-[(5-bromo-3-pyridinyl)methyl]-3-methylsulfonylpropan-1-amine
SMILESCS(=O)(=O)CCCNCc1cncc(Br)c1
InChIInChI=1S/C10H15BrN2O2S/c1-16(14,15)4-2-3-12-6-9-5-10(11)8-13-7-9/h5,7-8,12H,2-4,6H2,1H3
InChIKeyIUGKCFHZJRKNAO-UHFFFAOYSA-N
MW307.21 g/mol
LogP1.37
Rot. Bonds6

About N-[(5-bromo-3-pyridinyl)methyl]-3-methylsulfonylpropan-1-amine

N-[(5-bromo-3-pyridinyl)methyl]-3-methylsulfonylpropan-1-amine (PubChem CID 104796774) has the molecular formula C10H15BrN2O2S and a molecular weight of 307.21 g/mol. Its IUPAC name is N-[(5-bromo-3-pyridinyl)methyl]-3-methylsulfonylpropan-1-amine.

Molecular Properties

Compound NameN-[(5-bromo-3-pyridinyl)methyl]-3-methylsulfonylpropan-1-amine
PubChem CID104796774
Molecular FormulaC10H15BrN2O2S
Molecular Weight307.21 g/mol
Exact Mass306.00
IUPAC NameN-[(5-bromo-3-pyridinyl)methyl]-3-methylsulfonylpropan-1-amine
SMILESCS(=O)(=O)CCCNCc1cncc(Br)c1
InChIInChI=1S/C10H15BrN2O2S/c1-16(14,15)4-2-3-12-6-9-5-10(11)8-13-7-9/h5,7-8,12H,2-4,6H2,1H3
InChIKeyIUGKCFHZJRKNAO-UHFFFAOYSA-N
XLogP1.37
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.21
LogP ≤ 51.37
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

N-[3-[(5-bromo-3-pyridinyl)methylamino]propyl]methanesulfonamide
CID 104856887
N-[(5-bromo-3-pyridinyl)methyl]-3-iodopropan-1-amine
CID 114503620
N-[(5-bromo-3-pyridinyl)methyl]-N',N'-dimethylpropane-1,3-diamine
CID 115778146
N-[(5-bromo-3-pyridinyl)methyl]methanesulfonamide
CID 59534656
N-[(5-bromo-3-pyridinyl)methyl]-1-(4-methylsulfonylphenyl)methanamine
CID 104796856
2,6-dibromo-4-[(3-methylsulfonylpropylamino)methyl]phenol
CID 107740696
N-[(5-bromothiophen-3-yl)methyl]-3-methylsulfonylpropan-1-amine
CID 61020534
3-[(5-bromo-3-pyridinyl)methylamino]-N,N-dimethylpropanamide
CID 104796849
N-[(3-bromo-4-fluorophenyl)methyl]-3-methylsulfonylpropan-1-amine
CID 54905810
N-[(5-bromo-3-pyridinyl)methyl]-4-imidazol-1-ylbutan-1-amine
CID 113454152
N-[(5-bromo-3-pyridinyl)methyl]-N'-ethyl-N'-propylethane-1,2-diamine
CID 104856993
N-[(5-bromo-3-pyridinyl)methyl]-1-pyridin-4-ylmethanamine
CID 115745327

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-3-pyridinyl)methyl]-3-methylsulfonylpropan-1-amine?
The IUPAC name of N-[(5-bromo-3-pyridinyl)methyl]-3-methylsulfonylpropan-1-amine (CID 104796774) is N-[(5-bromo-3-pyridinyl)methyl]-3-methylsulfonylpropan-1-amine.
What is the SMILES notation for N-[(5-bromo-3-pyridinyl)methyl]-3-methylsulfonylpropan-1-amine?
The canonical SMILES for N-[(5-bromo-3-pyridinyl)methyl]-3-methylsulfonylpropan-1-amine is CS(=O)(=O)CCCNCc1cncc(Br)c1.
What is the InChIKey of N-[(5-bromo-3-pyridinyl)methyl]-3-methylsulfonylpropan-1-amine?
The InChIKey is IUGKCFHZJRKNAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BrN2O2S/c1-16(14,15)4-2-3-12-6-9-5-10(11)8-13-7-9/h5,7-8,12H,2-4,6H2,1H3.
What are the key properties of N-[(5-bromo-3-pyridinyl)methyl]-3-methylsulfonylpropan-1-amine?
N-[(5-bromo-3-pyridinyl)methyl]-3-methylsulfonylpropan-1-amine has a molecular weight of 307.21 g/mol, XLogP of 1.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-3-pyridinyl)methyl]-3-methylsulfonylpropan-1-amine is sourced from PubChem (CID 104796774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).