N-[(2-bromophenyl)methyl]-2-ethylsulfonylethanamine

C11H16BrNO2S — CID 61401889

IUPACN-[(2-bromophenyl)methyl]-2-ethylsulfonylethanamine
SMILESCCS(=O)(=O)CCNCc1ccccc1Br
InChIInChI=1S/C11H16BrNO2S/c1-2-16(14,15)8-7-13-9-10-5-3-4-6-11(10)12/h3-6,13H,2,7-9H2,1H3
InChIKeyALTMCALNSGLSPI-UHFFFAOYSA-N
MW306.22 g/mol
LogP1.97
Rot. Bonds6

About N-[(2-bromophenyl)methyl]-2-ethylsulfonylethanamine

N-[(2-bromophenyl)methyl]-2-ethylsulfonylethanamine (PubChem CID 61401889) has the molecular formula C11H16BrNO2S and a molecular weight of 306.22 g/mol. Its IUPAC name is N-[(2-bromophenyl)methyl]-2-ethylsulfonylethanamine.

Molecular Properties

Compound NameN-[(2-bromophenyl)methyl]-2-ethylsulfonylethanamine
PubChem CID61401889
Molecular FormulaC11H16BrNO2S
Molecular Weight306.22 g/mol
Exact Mass305.01
IUPAC NameN-[(2-bromophenyl)methyl]-2-ethylsulfonylethanamine
SMILESCCS(=O)(=O)CCNCc1ccccc1Br
InChIInChI=1S/C11H16BrNO2S/c1-2-16(14,15)8-7-13-9-10-5-3-4-6-11(10)12/h3-6,13H,2,7-9H2,1H3
InChIKeyALTMCALNSGLSPI-UHFFFAOYSA-N
XLogP1.97
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.22
LogP ≤ 51.97
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-[(2-bromophenyl)methyl]-2-ethylsulfonylethanamine?
The IUPAC name of N-[(2-bromophenyl)methyl]-2-ethylsulfonylethanamine (CID 61401889) is N-[(2-bromophenyl)methyl]-2-ethylsulfonylethanamine.
What is the SMILES notation for N-[(2-bromophenyl)methyl]-2-ethylsulfonylethanamine?
The canonical SMILES for N-[(2-bromophenyl)methyl]-2-ethylsulfonylethanamine is CCS(=O)(=O)CCNCc1ccccc1Br.
What is the InChIKey of N-[(2-bromophenyl)methyl]-2-ethylsulfonylethanamine?
The InChIKey is ALTMCALNSGLSPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNO2S/c1-2-16(14,15)8-7-13-9-10-5-3-4-6-11(10)12/h3-6,13H,2,7-9H2,1H3.
What are the key properties of N-[(2-bromophenyl)methyl]-2-ethylsulfonylethanamine?
N-[(2-bromophenyl)methyl]-2-ethylsulfonylethanamine has a molecular weight of 306.22 g/mol, XLogP of 1.97, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromophenyl)methyl]-2-ethylsulfonylethanamine is sourced from PubChem (CID 61401889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).