2,6-dibromo-N-(3-ethylsulfanylpropyl)aniline

C11H15Br2NS — CID 107597741

IUPAC2,6-dibromo-N-(3-ethylsulfanylpropyl)aniline
SMILESCCSCCCNc1c(Br)cccc1Br
InChIInChI=1S/C11H15Br2NS/c1-2-15-8-4-7-14-11-9(12)5-3-6-10(11)13/h3,5-6,14H,2,4,7-8H2,1H3
InChIKeyPFJQSRZLYJFDGZ-UHFFFAOYSA-N
MW353.12 g/mol
LogP4.77
Rot. Bonds6

About 2,6-dibromo-N-(3-ethylsulfanylpropyl)aniline

2,6-dibromo-N-(3-ethylsulfanylpropyl)aniline (PubChem CID 107597741) has the molecular formula C11H15Br2NS and a molecular weight of 353.12 g/mol. Its IUPAC name is 2,6-dibromo-N-(3-ethylsulfanylpropyl)aniline.

Molecular Properties

Compound Name2,6-dibromo-N-(3-ethylsulfanylpropyl)aniline
PubChem CID107597741
Molecular FormulaC11H15Br2NS
Molecular Weight353.12 g/mol
Exact Mass350.93
IUPAC Name2,6-dibromo-N-(3-ethylsulfanylpropyl)aniline
SMILESCCSCCCNc1c(Br)cccc1Br
InChIInChI=1S/C11H15Br2NS/c1-2-15-8-4-7-14-11-9(12)5-3-6-10(11)13/h3,5-6,14H,2,4,7-8H2,1H3
InChIKeyPFJQSRZLYJFDGZ-UHFFFAOYSA-N
XLogP4.77
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.12
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Bromo-N-(1-methylethyl)benzenamine
CID 14924376
o-bromo-N-allylaniline
CID 11287300
2,6-dibromo-4-fluoro-N-prop-2-enylaniline
CID 57810465
2,6-dibromo-4-fluoro-N-pentylaniline
CID 69428325
2-bromo-N-ethyl-6-fluoroaniline
CID 69940916
2,6-dibromo-N-ethyl-4-fluoroaniline
CID 130650384
N-(2-bromo-5-fluorophenyl)thietan-3-amine
CID 131121467
2-bromo-N-but-3-enylaniline
CID 12064681
1-(2,5-Dibromoanilino)-2-methylpropane-2-thiol
CID 102507813
(2-Bromophenyl)-[(2e)-1-methylbut-2-en-1-yl] amine
CID 129770090
2,6-Dibromophenylthioamide
CID 139194340
4-bromo-2-fluoro-N-(3-methylsulfanylpropyl)aniline
CID 28614065

Frequently Asked Questions

What is the IUPAC name of 2,6-dibromo-N-(3-ethylsulfanylpropyl)aniline?
The IUPAC name of 2,6-dibromo-N-(3-ethylsulfanylpropyl)aniline (CID 107597741) is 2,6-dibromo-N-(3-ethylsulfanylpropyl)aniline.
What is the SMILES notation for 2,6-dibromo-N-(3-ethylsulfanylpropyl)aniline?
The canonical SMILES for 2,6-dibromo-N-(3-ethylsulfanylpropyl)aniline is CCSCCCNc1c(Br)cccc1Br.
What is the InChIKey of 2,6-dibromo-N-(3-ethylsulfanylpropyl)aniline?
The InChIKey is PFJQSRZLYJFDGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15Br2NS/c1-2-15-8-4-7-14-11-9(12)5-3-6-10(11)13/h3,5-6,14H,2,4,7-8H2,1H3.
What are the key properties of 2,6-dibromo-N-(3-ethylsulfanylpropyl)aniline?
2,6-dibromo-N-(3-ethylsulfanylpropyl)aniline has a molecular weight of 353.12 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dibromo-N-(3-ethylsulfanylpropyl)aniline is sourced from PubChem (CID 107597741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).