3-bromo-4-[3-(dimethylamino)propylsulfanyl]aniline

C11H17BrN2S — CID 114525561

IUPAC3-bromo-4-[3-(dimethylamino)propylsulfanyl]aniline
SMILESCN(C)CCCSc1ccc(N)cc1Br
InChIInChI=1S/C11H17BrN2S/c1-14(2)6-3-7-15-11-5-4-9(13)8-10(11)12/h4-5,8H,3,6-7,13H2,1-2H3
InChIKeyLTBWNHDIBVGPLR-UHFFFAOYSA-N
MW289.24 g/mol
LogP3.08
Rot. Bonds5

About 3-bromo-4-[3-(dimethylamino)propylsulfanyl]aniline

3-bromo-4-[3-(dimethylamino)propylsulfanyl]aniline (PubChem CID 114525561) has the molecular formula C11H17BrN2S and a molecular weight of 289.24 g/mol. Its IUPAC name is 3-bromo-4-[3-(dimethylamino)propylsulfanyl]aniline.

Molecular Properties

Compound Name3-bromo-4-[3-(dimethylamino)propylsulfanyl]aniline
PubChem CID114525561
Molecular FormulaC11H17BrN2S
Molecular Weight289.24 g/mol
Exact Mass288.03
IUPAC Name3-bromo-4-[3-(dimethylamino)propylsulfanyl]aniline
SMILESCN(C)CCCSc1ccc(N)cc1Br
InChIInChI=1S/C11H17BrN2S/c1-14(2)6-3-7-15-11-5-4-9(13)8-10(11)12/h4-5,8H,3,6-7,13H2,1-2H3
InChIKeyLTBWNHDIBVGPLR-UHFFFAOYSA-N
XLogP3.08
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.24
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(dimethylamino)ethylsulfanyl]-3-fluoroaniline
CID 43303811
3-bromo-4-(2-fluoroethylsulfanyl)aniline
CID 82841634
2-bromo-1-N-[3-(dimethylamino)propyl]-1-N-methylbenzene-1,4-diamine
CID 63693227
3-bromo-4-(3-methoxy-3-methylbutyl)sulfanylaniline
CID 103034020
3-fluoro-4-pentylsulfanylaniline
CID 43303727
3-bromo-4-(2-methylbutylsulfanyl)aniline
CID 82841459
2-(4-amino-2-bromophenyl)sulfanyl-N-ethyl-N-methylacetamide
CID 82841917
4-(2-aminoethylsulfanyl)-3-fluoroaniline
CID 61320399
3-bromo-4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]aniline
CID 82840739
4-bromo-3-[2-(dimethylamino)ethyl]aniline
CID 70451093
3-(4-amino-2-bromophenyl)sulfanyl-N-cyclopropylpropanamide
CID 82841438
3-(4-amino-2-fluorophenyl)sulfanyl-N,N-dimethylpropanamide
CID 60962249

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[3-(dimethylamino)propylsulfanyl]aniline?
The IUPAC name of 3-bromo-4-[3-(dimethylamino)propylsulfanyl]aniline (CID 114525561) is 3-bromo-4-[3-(dimethylamino)propylsulfanyl]aniline.
What is the SMILES notation for 3-bromo-4-[3-(dimethylamino)propylsulfanyl]aniline?
The canonical SMILES for 3-bromo-4-[3-(dimethylamino)propylsulfanyl]aniline is CN(C)CCCSc1ccc(N)cc1Br.
What is the InChIKey of 3-bromo-4-[3-(dimethylamino)propylsulfanyl]aniline?
The InChIKey is LTBWNHDIBVGPLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN2S/c1-14(2)6-3-7-15-11-5-4-9(13)8-10(11)12/h4-5,8H,3,6-7,13H2,1-2H3.
What are the key properties of 3-bromo-4-[3-(dimethylamino)propylsulfanyl]aniline?
3-bromo-4-[3-(dimethylamino)propylsulfanyl]aniline has a molecular weight of 289.24 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[3-(dimethylamino)propylsulfanyl]aniline is sourced from PubChem (CID 114525561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).