3-bromo-N-(3-ethylsulfanylpropyl)-2-methylaniline

C12H18BrNS — CID 107630467

IUPAC3-bromo-N-(3-ethylsulfanylpropyl)-2-methylaniline
SMILESCCSCCCNc1cccc(Br)c1C
InChIInChI=1S/C12H18BrNS/c1-3-15-9-5-8-14-12-7-4-6-11(13)10(12)2/h4,6-7,14H,3,5,8-9H2,1-2H3
InChIKeyZJURAMKBUDQXEK-UHFFFAOYSA-N
MW288.25 g/mol
LogP4.31
Rot. Bonds6

About 3-bromo-N-(3-ethylsulfanylpropyl)-2-methylaniline

3-bromo-N-(3-ethylsulfanylpropyl)-2-methylaniline (PubChem CID 107630467) has the molecular formula C12H18BrNS and a molecular weight of 288.25 g/mol. Its IUPAC name is 3-bromo-N-(3-ethylsulfanylpropyl)-2-methylaniline.

Molecular Properties

Compound Name3-bromo-N-(3-ethylsulfanylpropyl)-2-methylaniline
PubChem CID107630467
Molecular FormulaC12H18BrNS
Molecular Weight288.25 g/mol
Exact Mass287.03
IUPAC Name3-bromo-N-(3-ethylsulfanylpropyl)-2-methylaniline
SMILESCCSCCCNc1cccc(Br)c1C
InChIInChI=1S/C12H18BrNS/c1-3-15-9-5-8-14-12-7-4-6-11(13)10(12)2/h4,6-7,14H,3,5,8-9H2,1-2H3
InChIKeyZJURAMKBUDQXEK-UHFFFAOYSA-N
XLogP4.31
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.25
LogP ≤ 54.31
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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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(3-ethylsulfanylpropyl)-2-methylaniline?
The IUPAC name of 3-bromo-N-(3-ethylsulfanylpropyl)-2-methylaniline (CID 107630467) is 3-bromo-N-(3-ethylsulfanylpropyl)-2-methylaniline.
What is the SMILES notation for 3-bromo-N-(3-ethylsulfanylpropyl)-2-methylaniline?
The canonical SMILES for 3-bromo-N-(3-ethylsulfanylpropyl)-2-methylaniline is CCSCCCNc1cccc(Br)c1C.
What is the InChIKey of 3-bromo-N-(3-ethylsulfanylpropyl)-2-methylaniline?
The InChIKey is ZJURAMKBUDQXEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNS/c1-3-15-9-5-8-14-12-7-4-6-11(13)10(12)2/h4,6-7,14H,3,5,8-9H2,1-2H3.
What are the key properties of 3-bromo-N-(3-ethylsulfanylpropyl)-2-methylaniline?
3-bromo-N-(3-ethylsulfanylpropyl)-2-methylaniline has a molecular weight of 288.25 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(3-ethylsulfanylpropyl)-2-methylaniline is sourced from PubChem (CID 107630467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).