N-[(4-bromo-3-methylphenyl)methyl]-2-methylsulfonylethanamine

C11H16BrNO2S — CID 66474658

IUPACN-[(4-bromo-3-methylphenyl)methyl]-2-methylsulfonylethanamine
SMILESCc1cc(CNCCS(C)(=O)=O)ccc1Br
InChIInChI=1S/C11H16BrNO2S/c1-9-7-10(3-4-11(9)12)8-13-5-6-16(2,14)15/h3-4,7,13H,5-6,8H2,1-2H3
InChIKeyODRAFWBQWMPBEH-UHFFFAOYSA-N
MW306.23 g/mol
LogP1.89
Rot. Bonds5

About N-[(4-bromo-3-methylphenyl)methyl]-2-methylsulfonylethanamine

N-[(4-bromo-3-methylphenyl)methyl]-2-methylsulfonylethanamine (PubChem CID 66474658) has the molecular formula C11H16BrNO2S and a molecular weight of 306.23 g/mol. Its IUPAC name is N-[(4-bromo-3-methylphenyl)methyl]-2-methylsulfonylethanamine.

Molecular Properties

Compound NameN-[(4-bromo-3-methylphenyl)methyl]-2-methylsulfonylethanamine
PubChem CID66474658
Molecular FormulaC11H16BrNO2S
Molecular Weight306.23 g/mol
Exact Mass305.01
IUPAC NameN-[(4-bromo-3-methylphenyl)methyl]-2-methylsulfonylethanamine
SMILESCc1cc(CNCCS(C)(=O)=O)ccc1Br
InChIInChI=1S/C11H16BrNO2S/c1-9-7-10(3-4-11(9)12)8-13-5-6-16(2,14)15/h3-4,7,13H,5-6,8H2,1-2H3
InChIKeyODRAFWBQWMPBEH-UHFFFAOYSA-N
XLogP1.89
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.23
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3-methylphenyl)methyl]-2-methylsulfonylethanamine?
The IUPAC name of N-[(4-bromo-3-methylphenyl)methyl]-2-methylsulfonylethanamine (CID 66474658) is N-[(4-bromo-3-methylphenyl)methyl]-2-methylsulfonylethanamine.
What is the SMILES notation for N-[(4-bromo-3-methylphenyl)methyl]-2-methylsulfonylethanamine?
The canonical SMILES for N-[(4-bromo-3-methylphenyl)methyl]-2-methylsulfonylethanamine is Cc1cc(CNCCS(C)(=O)=O)ccc1Br.
What is the InChIKey of N-[(4-bromo-3-methylphenyl)methyl]-2-methylsulfonylethanamine?
The InChIKey is ODRAFWBQWMPBEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNO2S/c1-9-7-10(3-4-11(9)12)8-13-5-6-16(2,14)15/h3-4,7,13H,5-6,8H2,1-2H3.
What are the key properties of N-[(4-bromo-3-methylphenyl)methyl]-2-methylsulfonylethanamine?
N-[(4-bromo-3-methylphenyl)methyl]-2-methylsulfonylethanamine has a molecular weight of 306.23 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-3-methylphenyl)methyl]-2-methylsulfonylethanamine is sourced from PubChem (CID 66474658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).