4-bromo-2-[2-(propan-2-ylamino)ethylsulfanyl]aniline

C11H17BrN2S — CID 79533141

IUPAC4-bromo-2-[2-(propan-2-ylamino)ethylsulfanyl]aniline
SMILESCC(C)NCCSc1cc(Br)ccc1N
InChIInChI=1S/C11H17BrN2S/c1-8(2)14-5-6-15-11-7-9(12)3-4-10(11)13/h3-4,7-8,14H,5-6,13H2,1-2H3
InChIKeyNQZXOXBQYYBNQX-UHFFFAOYSA-N
MW289.24 g/mol
LogP3.12
Rot. Bonds5

About 4-bromo-2-[2-(propan-2-ylamino)ethylsulfanyl]aniline

4-bromo-2-[2-(propan-2-ylamino)ethylsulfanyl]aniline (PubChem CID 79533141) has the molecular formula C11H17BrN2S and a molecular weight of 289.24 g/mol. Its IUPAC name is 4-bromo-2-[2-(propan-2-ylamino)ethylsulfanyl]aniline.

Molecular Properties

Compound Name4-bromo-2-[2-(propan-2-ylamino)ethylsulfanyl]aniline
PubChem CID79533141
Molecular FormulaC11H17BrN2S
Molecular Weight289.24 g/mol
Exact Mass288.03
IUPAC Name4-bromo-2-[2-(propan-2-ylamino)ethylsulfanyl]aniline
SMILESCC(C)NCCSc1cc(Br)ccc1N
InChIInChI=1S/C11H17BrN2S/c1-8(2)14-5-6-15-11-7-9(12)3-4-10(11)13/h3-4,7-8,14H,5-6,13H2,1-2H3
InChIKeyNQZXOXBQYYBNQX-UHFFFAOYSA-N
XLogP3.12
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.24
LogP ≤ 53.12
H-Bond Donors ≤ 52
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-bromo-2-(2-methylsulfonylethylsulfanyl)aniline
CID 65342550
4-bromo-2-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]aniline
CID 67239022
(2-amino-5-bromophenyl)sulfanylmethyl-trifluoroboranuide
CID 79532884
1-(2-amino-5-bromophenyl)sulfanylbutan-2-ol
CID 79533607
4-bromo-2-[2-(2-methylphenoxy)ethylsulfanyl]aniline
CID 79533720
2-chloro-4-[3-(propan-2-ylamino)propylsulfanyl]aniline
CID 79150149
3-(2-amino-5-bromophenyl)sulfanyl-N-phenylpropanamide
CID 79533355
4-bromo-2-[2-(1-methylpyrazol-4-yl)ethylsulfanyl]aniline
CID 103003195
4-bromo-2-(2-piperidin-2-ylethylsulfanyl)aniline
CID 79533405
2-(2-amino-5-bromophenyl)sulfanyl-N-(1-phenylethyl)acetamide
CID 79519416
2-(2-amino-5-bromophenyl)sulfanyl-N-[1-(furan-2-yl)ethyl]acetamide
CID 79533347
4-bromo-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]aniline
CID 79533025

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[2-(propan-2-ylamino)ethylsulfanyl]aniline?
The IUPAC name of 4-bromo-2-[2-(propan-2-ylamino)ethylsulfanyl]aniline (CID 79533141) is 4-bromo-2-[2-(propan-2-ylamino)ethylsulfanyl]aniline.
What is the SMILES notation for 4-bromo-2-[2-(propan-2-ylamino)ethylsulfanyl]aniline?
The canonical SMILES for 4-bromo-2-[2-(propan-2-ylamino)ethylsulfanyl]aniline is CC(C)NCCSc1cc(Br)ccc1N.
What is the InChIKey of 4-bromo-2-[2-(propan-2-ylamino)ethylsulfanyl]aniline?
The InChIKey is NQZXOXBQYYBNQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN2S/c1-8(2)14-5-6-15-11-7-9(12)3-4-10(11)13/h3-4,7-8,14H,5-6,13H2,1-2H3.
What are the key properties of 4-bromo-2-[2-(propan-2-ylamino)ethylsulfanyl]aniline?
4-bromo-2-[2-(propan-2-ylamino)ethylsulfanyl]aniline has a molecular weight of 289.24 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[2-(propan-2-ylamino)ethylsulfanyl]aniline is sourced from PubChem (CID 79533141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).