5-bromo-2-methyl-N-(3-methylsulfanylpropyl)aniline

C11H16BrNS — CID 43729408

IUPAC5-bromo-2-methyl-N-(3-methylsulfanylpropyl)aniline
SMILESCSCCCNc1cc(Br)ccc1C
InChIInChI=1S/C11H16BrNS/c1-9-4-5-10(12)8-11(9)13-6-3-7-14-2/h4-5,8,13H,3,6-7H2,1-2H3
InChIKeyZMWSGSZQIIHXGO-UHFFFAOYSA-N
MW274.23 g/mol
LogP3.92
Rot. Bonds5

About 5-bromo-2-methyl-N-(3-methylsulfanylpropyl)aniline

5-bromo-2-methyl-N-(3-methylsulfanylpropyl)aniline (PubChem CID 43729408) has the molecular formula C11H16BrNS and a molecular weight of 274.23 g/mol. Its IUPAC name is 5-bromo-2-methyl-N-(3-methylsulfanylpropyl)aniline.

Molecular Properties

Compound Name5-bromo-2-methyl-N-(3-methylsulfanylpropyl)aniline
PubChem CID43729408
Molecular FormulaC11H16BrNS
Molecular Weight274.23 g/mol
Exact Mass273.02
IUPAC Name5-bromo-2-methyl-N-(3-methylsulfanylpropyl)aniline
SMILESCSCCCNc1cc(Br)ccc1C
InChIInChI=1S/C11H16BrNS/c1-9-4-5-10(12)8-11(9)13-6-3-7-14-2/h4-5,8,13H,3,6-7H2,1-2H3
InChIKeyZMWSGSZQIIHXGO-UHFFFAOYSA-N
XLogP3.92
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.23
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-bromo-2-methyl-N-(3-methylsulfanylpropyl)aniline 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

2,5-dibromo-N-(3-methylsulfanylpropyl)aniline
CID 43736602
2-bromo-5-methyl-N-(3-methylsulfanylpropyl)aniline
CID 82761327
4-bromo-2-(4-methylsulfanylbutylamino)benzoic acid
CID 114907526
5-bromo-2-methyl-N-(3-phenylpropyl)aniline
CID 43729393
N-[(4-bromo-2-methylphenyl)methyl]-3-methylsulfanylpropan-1-amine
CID 115694878
5-bromo-N-(2-methoxyethyl)-2-methylaniline
CID 43806040
2-bromo-3-methyl-N-(4-methylsulfanylbutyl)aniline
CID 103088274
2-methyl-N-(3-methylsulfanylpropyl)-5-(1,3,4-oxadiazol-2-yl)aniline
CID 43701561
5-bromo-2-methyl-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline
CID 43787920
5-bromo-N-but-2-ynyl-2-methylaniline
CID 62311932
5-bromo-N-[2-(3-methoxypropoxy)ethyl]-2-methylaniline
CID 103178607
5-bromo-2-methyl-N-(2-propan-2-yloxyethyl)aniline
CID 61485193

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methyl-N-(3-methylsulfanylpropyl)aniline?
The IUPAC name of 5-bromo-2-methyl-N-(3-methylsulfanylpropyl)aniline (CID 43729408) is 5-bromo-2-methyl-N-(3-methylsulfanylpropyl)aniline.
What is the SMILES notation for 5-bromo-2-methyl-N-(3-methylsulfanylpropyl)aniline?
The canonical SMILES for 5-bromo-2-methyl-N-(3-methylsulfanylpropyl)aniline is CSCCCNc1cc(Br)ccc1C.
What is the InChIKey of 5-bromo-2-methyl-N-(3-methylsulfanylpropyl)aniline?
The InChIKey is ZMWSGSZQIIHXGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNS/c1-9-4-5-10(12)8-11(9)13-6-3-7-14-2/h4-5,8,13H,3,6-7H2,1-2H3.
What are the key properties of 5-bromo-2-methyl-N-(3-methylsulfanylpropyl)aniline?
5-bromo-2-methyl-N-(3-methylsulfanylpropyl)aniline has a molecular weight of 274.23 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methyl-N-(3-methylsulfanylpropyl)aniline is sourced from PubChem (CID 43729408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).