3-bromo-4-[2-(diethylamino)ethylsulfinyl]aniline

C12H19BrN2OS — CID 82834840

IUPAC3-bromo-4-[2-(diethylamino)ethylsulfinyl]aniline
SMILESCCN(CC)CCS(=O)c1ccc(N)cc1Br
InChIInChI=1S/C12H19BrN2OS/c1-3-15(4-2)7-8-17(16)12-6-5-10(14)9-11(12)13/h5-6,9H,3-4,7-8,14H2,1-2H3
InChIKeyMWPCOFGNPIUWER-UHFFFAOYSA-N
MW319.27 g/mol
LogP2.48
Rot. Bonds6

About 3-bromo-4-[2-(diethylamino)ethylsulfinyl]aniline

3-bromo-4-[2-(diethylamino)ethylsulfinyl]aniline (PubChem CID 82834840) has the molecular formula C12H19BrN2OS and a molecular weight of 319.27 g/mol. Its IUPAC name is 3-bromo-4-[2-(diethylamino)ethylsulfinyl]aniline.

Molecular Properties

Compound Name3-bromo-4-[2-(diethylamino)ethylsulfinyl]aniline
PubChem CID82834840
Molecular FormulaC12H19BrN2OS
Molecular Weight319.27 g/mol
Exact Mass318.04
IUPAC Name3-bromo-4-[2-(diethylamino)ethylsulfinyl]aniline
SMILESCCN(CC)CCS(=O)c1ccc(N)cc1Br
InChIInChI=1S/C12H19BrN2OS/c1-3-15(4-2)7-8-17(16)12-6-5-10(14)9-11(12)13/h5-6,9H,3-4,7-8,14H2,1-2H3
InChIKeyMWPCOFGNPIUWER-UHFFFAOYSA-N
XLogP2.48
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.27
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-(3-methylbutylsulfinyl)aniline
CID 82834011
3-bromo-4-(4,4-dimethylpentylsulfinyl)aniline
CID 114210698
2-[2-(diethylamino)ethylsulfinyl]-4-methylaniline
CID 81183128
3-bromo-4-[2-(2-methoxyethoxy)ethylsulfinyl]aniline
CID 82841925
3-bromo-4-(cyclopropylmethylsulfinyl)aniline
CID 82840606
4-(4-amino-2-bromophenyl)sulfinyl-N-methylbutanamide
CID 82834836
3-bromo-4-pentan-3-ylsulfinylaniline
CID 82834736
3-bromo-4-[2-(1-methylpiperidin-2-yl)ethylsulfinyl]aniline
CID 107914518
6-(4-amino-2-bromophenyl)sulfinyl-2,2-dimethylhexanenitrile
CID 106714904
3-methoxy-4-propylsulfinylaniline
CID 81194743
3-bromo-4-(4-ethylcyclohexyl)sulfinylaniline
CID 82841393
N'-[(4-amino-2-bromophenyl)methyl]-N,N,N'-triethylpropane-1,3-diamine
CID 102991581

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[2-(diethylamino)ethylsulfinyl]aniline?
The IUPAC name of 3-bromo-4-[2-(diethylamino)ethylsulfinyl]aniline (CID 82834840) is 3-bromo-4-[2-(diethylamino)ethylsulfinyl]aniline.
What is the SMILES notation for 3-bromo-4-[2-(diethylamino)ethylsulfinyl]aniline?
The canonical SMILES for 3-bromo-4-[2-(diethylamino)ethylsulfinyl]aniline is CCN(CC)CCS(=O)c1ccc(N)cc1Br.
What is the InChIKey of 3-bromo-4-[2-(diethylamino)ethylsulfinyl]aniline?
The InChIKey is MWPCOFGNPIUWER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN2OS/c1-3-15(4-2)7-8-17(16)12-6-5-10(14)9-11(12)13/h5-6,9H,3-4,7-8,14H2,1-2H3.
What are the key properties of 3-bromo-4-[2-(diethylamino)ethylsulfinyl]aniline?
3-bromo-4-[2-(diethylamino)ethylsulfinyl]aniline has a molecular weight of 319.27 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[2-(diethylamino)ethylsulfinyl]aniline is sourced from PubChem (CID 82834840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).