4-bromo-1-N-[2-(4-methylsulfanylphenyl)ethyl]benzene-1,2-diamine

C15H17BrN2S — CID 115125527

IUPAC4-bromo-1-N-[2-(4-methylsulfanylphenyl)ethyl]benzene-1,2-diamine
SMILESCSc1ccc(CCNc2ccc(Br)cc2N)cc1
InChIInChI=1S/C15H17BrN2S/c1-19-13-5-2-11(3-6-13)8-9-18-15-7-4-12(16)10-14(15)17/h2-7,10,18H,8-9,17H2,1H3
InChIKeyGJPZBGFRHXDVSI-UHFFFAOYSA-N
MW337.29 g/mol
LogP4.41
Rot. Bonds5

About 4-bromo-1-N-[2-(4-methylsulfanylphenyl)ethyl]benzene-1,2-diamine

4-bromo-1-N-[2-(4-methylsulfanylphenyl)ethyl]benzene-1,2-diamine (PubChem CID 115125527) has the molecular formula C15H17BrN2S and a molecular weight of 337.29 g/mol. Its IUPAC name is 4-bromo-1-N-[2-(4-methylsulfanylphenyl)ethyl]benzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-1-N-[2-(4-methylsulfanylphenyl)ethyl]benzene-1,2-diamine
PubChem CID115125527
Molecular FormulaC15H17BrN2S
Molecular Weight337.29 g/mol
Exact Mass336.03
IUPAC Name4-bromo-1-N-[2-(4-methylsulfanylphenyl)ethyl]benzene-1,2-diamine
SMILESCSc1ccc(CCNc2ccc(Br)cc2N)cc1
InChIInChI=1S/C15H17BrN2S/c1-19-13-5-2-11(3-6-13)8-9-18-15-7-4-12(16)10-14(15)17/h2-7,10,18H,8-9,17H2,1H3
InChIKeyGJPZBGFRHXDVSI-UHFFFAOYSA-N
XLogP4.41
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.29
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-1-N-(2-phenylethyl)benzene-1,2-diamine
CID 28903831
4-bromo-1-N-[2-(4-ethoxyphenyl)ethyl]benzene-1,2-diamine
CID 115125520
4-bromo-1-N-ethylbenzene-1,2-diamine
CID 11816737
4-bromo-2-N-(2-pyridin-4-ylethyl)benzene-1,2-diamine
CID 65343734
4-bromo-1-N-[2-(furan-2-yl)ethyl]benzene-1,2-diamine
CID 61469654
4-bromo-5-fluoro-1-N-[2-(4-fluorophenyl)ethyl]benzene-1,2-diamine
CID 66112244
4-bromo-1-N-[2-(3-methylthiophen-2-yl)ethyl]benzene-1,2-diamine
CID 115125536
4-bromo-1-N-[2-(diethylamino)ethyl]benzene-1,2-diamine
CID 28902518
5-bromo-3-methyl-N-[2-(4-methylsulfanylphenyl)ethyl]pyridin-2-amine
CID 115148658
4-bromo-1-N-[2-(2,4-dichlorophenyl)ethyl]benzene-1,2-diamine
CID 28903733
2-[2-(4-aminophenyl)ethylamino]-5-bromobenzamide
CID 114893954
4-bromo-1-N-[(4-methoxyphenyl)methyl]benzene-1,2-diamine
CID 28903349

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-N-[2-(4-methylsulfanylphenyl)ethyl]benzene-1,2-diamine?
The IUPAC name of 4-bromo-1-N-[2-(4-methylsulfanylphenyl)ethyl]benzene-1,2-diamine (CID 115125527) is 4-bromo-1-N-[2-(4-methylsulfanylphenyl)ethyl]benzene-1,2-diamine.
What is the SMILES notation for 4-bromo-1-N-[2-(4-methylsulfanylphenyl)ethyl]benzene-1,2-diamine?
The canonical SMILES for 4-bromo-1-N-[2-(4-methylsulfanylphenyl)ethyl]benzene-1,2-diamine is CSc1ccc(CCNc2ccc(Br)cc2N)cc1.
What is the InChIKey of 4-bromo-1-N-[2-(4-methylsulfanylphenyl)ethyl]benzene-1,2-diamine?
The InChIKey is GJPZBGFRHXDVSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2S/c1-19-13-5-2-11(3-6-13)8-9-18-15-7-4-12(16)10-14(15)17/h2-7,10,18H,8-9,17H2,1H3.
What are the key properties of 4-bromo-1-N-[2-(4-methylsulfanylphenyl)ethyl]benzene-1,2-diamine?
4-bromo-1-N-[2-(4-methylsulfanylphenyl)ethyl]benzene-1,2-diamine has a molecular weight of 337.29 g/mol, XLogP of 4.41, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-N-[2-(4-methylsulfanylphenyl)ethyl]benzene-1,2-diamine is sourced from PubChem (CID 115125527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).