N-[2-(4-bromophenyl)sulfanylethyl]-2-methylaniline

C15H16BrNS — CID 63517764

IUPACN-[2-(4-bromophenyl)sulfanylethyl]-2-methylaniline
SMILESCc1ccccc1NCCSc1ccc(Br)cc1
InChIInChI=1S/C15H16BrNS/c1-12-4-2-3-5-15(12)17-10-11-18-14-8-6-13(16)7-9-14/h2-9,17H,10-11H2,1H3
InChIKeyZYZWUAFDIZKWDE-UHFFFAOYSA-N
MW322.27 g/mol
LogP4.96
Rot. Bonds5

About N-[2-(4-bromophenyl)sulfanylethyl]-2-methylaniline

N-[2-(4-bromophenyl)sulfanylethyl]-2-methylaniline (PubChem CID 63517764) has the molecular formula C15H16BrNS and a molecular weight of 322.27 g/mol. Its IUPAC name is N-[2-(4-bromophenyl)sulfanylethyl]-2-methylaniline.

Molecular Properties

Compound NameN-[2-(4-bromophenyl)sulfanylethyl]-2-methylaniline
PubChem CID63517764
Molecular FormulaC15H16BrNS
Molecular Weight322.27 g/mol
Exact Mass321.02
IUPAC NameN-[2-(4-bromophenyl)sulfanylethyl]-2-methylaniline
SMILESCc1ccccc1NCCSc1ccc(Br)cc1
InChIInChI=1S/C15H16BrNS/c1-12-4-2-3-5-15(12)17-10-11-18-14-8-6-13(16)7-9-14/h2-9,17H,10-11H2,1H3
InChIKeyZYZWUAFDIZKWDE-UHFFFAOYSA-N
XLogP4.96
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.27
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[2-(4-bromophenyl)sulfanylethyl]-2-methylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-N-[2-(4-methylphenyl)sulfanylethyl]aniline
CID 55194770
N-[2-(4-fluorophenyl)sulfanylethyl]-2-methylaniline
CID 55024156
N-[2-(4-bromophenyl)sulfanylethyl]aniline
CID 55092644
4-bromo-N-[2-(4-methylphenyl)sulfanylethyl]aniline
CID 55194583
2-chloro-3-methyl-N-(2-phenylsulfanylethyl)aniline
CID 114252002
2,5-dibromo-N-(2-phenylsulfanylethyl)aniline
CID 79222849
2-methyl-N-(2-pyridin-2-ylsulfanylethyl)aniline
CID 62578988
2-bromo-N-(2-naphthalen-2-ylsulfanylethyl)aniline
CID 63515639
2-methyl-N-(2-thiophen-2-ylsulfanylethyl)aniline
CID 62577112
N-[2-(2-methoxyethylsulfanyl)ethyl]-2-methylaniline
CID 62576577
2-methyl-N-[2-(2-methylfuran-3-yl)sulfanylethyl]aniline
CID 107782529
N-[2-(2,5-difluorophenyl)sulfanylethyl]-2-methylaniline
CID 62577630

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromophenyl)sulfanylethyl]-2-methylaniline?
The IUPAC name of N-[2-(4-bromophenyl)sulfanylethyl]-2-methylaniline (CID 63517764) is N-[2-(4-bromophenyl)sulfanylethyl]-2-methylaniline.
What is the SMILES notation for N-[2-(4-bromophenyl)sulfanylethyl]-2-methylaniline?
The canonical SMILES for N-[2-(4-bromophenyl)sulfanylethyl]-2-methylaniline is Cc1ccccc1NCCSc1ccc(Br)cc1.
What is the InChIKey of N-[2-(4-bromophenyl)sulfanylethyl]-2-methylaniline?
The InChIKey is ZYZWUAFDIZKWDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNS/c1-12-4-2-3-5-15(12)17-10-11-18-14-8-6-13(16)7-9-14/h2-9,17H,10-11H2,1H3.
What are the key properties of N-[2-(4-bromophenyl)sulfanylethyl]-2-methylaniline?
N-[2-(4-bromophenyl)sulfanylethyl]-2-methylaniline has a molecular weight of 322.27 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromophenyl)sulfanylethyl]-2-methylaniline is sourced from PubChem (CID 63517764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).