N-[(3-bromo-4-methylphenyl)methyl]-1-(1,1-dioxothietan-3-yl)methanamine

C12H16BrNO2S — CID 167841675

IUPACN-[(3-bromo-4-methylphenyl)methyl]-1-(1,1-dioxothietan-3-yl)methanamine
SMILESCc1ccc(CNCC2CS(=O)(=O)C2)cc1Br
InChIInChI=1S/C12H16BrNO2S/c1-9-2-3-10(4-12(9)13)5-14-6-11-7-17(15,16)8-11/h2-4,11,14H,5-8H2,1H3
InChIKeyORWVRGFFRIMMAN-UHFFFAOYSA-N
MW318.24 g/mol
LogP1.89
Rot. Bonds4

About N-[(3-bromo-4-methylphenyl)methyl]-1-(1,1-dioxothietan-3-yl)methanamine

N-[(3-bromo-4-methylphenyl)methyl]-1-(1,1-dioxothietan-3-yl)methanamine (PubChem CID 167841675) has the molecular formula C12H16BrNO2S and a molecular weight of 318.24 g/mol. Its IUPAC name is N-[(3-bromo-4-methylphenyl)methyl]-1-(1,1-dioxothietan-3-yl)methanamine.

Molecular Properties

Compound NameN-[(3-bromo-4-methylphenyl)methyl]-1-(1,1-dioxothietan-3-yl)methanamine
PubChem CID167841675
Molecular FormulaC12H16BrNO2S
Molecular Weight318.24 g/mol
Exact Mass317.01
IUPAC NameN-[(3-bromo-4-methylphenyl)methyl]-1-(1,1-dioxothietan-3-yl)methanamine
SMILESCc1ccc(CNCC2CS(=O)(=O)C2)cc1Br
InChIInChI=1S/C12H16BrNO2S/c1-9-2-3-10(4-12(9)13)5-14-6-11-7-17(15,16)8-11/h2-4,11,14H,5-8H2,1H3
InChIKeyORWVRGFFRIMMAN-UHFFFAOYSA-N
XLogP1.89
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.24
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-bromo-3-methylphenyl)methyl]-1-[(3R)-1,1-dioxothiolan-3-yl]methanamine
CID 95932163
N-[(3-bromo-4-methylphenyl)methyl]-1-(1-methylpyrrolidin-3-yl)methanamine
CID 115876249
N-[(3-bromo-4-methylphenyl)methyl]-1-(thian-4-yl)methanamine
CID 113344536
N-[(3-bromo-4-methylphenyl)methyl]ethanamine
CID 81471854
4-[[(3-bromo-4-methylphenyl)methylamino]methyl]pyrrolidin-3-ol;hydrochloride
CID 120963056
1-cyclopropyl-N-[(3,4-dimethylphenyl)methyl]methanamine
CID 43434536
N-[(3-bromo-4-methylphenyl)methyl]-2,2-dimethylpropan-1-amine
CID 105401425
N-[(3-bromo-4-methylphenyl)methyl]-1-(4-fluorophenyl)methanamine
CID 113344499
N-[(3-bromo-4-methylphenyl)methyl]-2-chloroprop-2-en-1-amine
CID 115876498
N-[(3-bromo-4-methylphenyl)methyl]-2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethanamine
CID 126802467
N-[(4-bromo-3-methylphenyl)methyl]-1-(4-ethylcyclohexyl)methanamine
CID 66472811
4-[(cyclopropylmethylamino)methyl]-2-methylaniline
CID 61150758

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-methylphenyl)methyl]-1-(1,1-dioxothietan-3-yl)methanamine?
The IUPAC name of N-[(3-bromo-4-methylphenyl)methyl]-1-(1,1-dioxothietan-3-yl)methanamine (CID 167841675) is N-[(3-bromo-4-methylphenyl)methyl]-1-(1,1-dioxothietan-3-yl)methanamine.
What is the SMILES notation for N-[(3-bromo-4-methylphenyl)methyl]-1-(1,1-dioxothietan-3-yl)methanamine?
The canonical SMILES for N-[(3-bromo-4-methylphenyl)methyl]-1-(1,1-dioxothietan-3-yl)methanamine is Cc1ccc(CNCC2CS(=O)(=O)C2)cc1Br.
What is the InChIKey of N-[(3-bromo-4-methylphenyl)methyl]-1-(1,1-dioxothietan-3-yl)methanamine?
The InChIKey is ORWVRGFFRIMMAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2S/c1-9-2-3-10(4-12(9)13)5-14-6-11-7-17(15,16)8-11/h2-4,11,14H,5-8H2,1H3.
What are the key properties of N-[(3-bromo-4-methylphenyl)methyl]-1-(1,1-dioxothietan-3-yl)methanamine?
N-[(3-bromo-4-methylphenyl)methyl]-1-(1,1-dioxothietan-3-yl)methanamine has a molecular weight of 318.24 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-methylphenyl)methyl]-1-(1,1-dioxothietan-3-yl)methanamine is sourced from PubChem (CID 167841675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).