4-[2-(2,4-dimethylphenyl)sulfanylphenyl]-N-propylbutan-1-amine

C21H29NS — CID 166154080

IUPAC4-[2-(2,4-dimethylphenyl)sulfanylphenyl]-N-propylbutan-1-amine
SMILESCCCNCCCCc1ccccc1Sc1ccc(C)cc1C
InChIInChI=1S/C21H29NS/c1-4-14-22-15-8-7-10-19-9-5-6-11-21(19)23-20-13-12-17(2)16-18(20)3/h5-6,9,11-13,16,22H,4,7-8,10,14-15H2,1-3H3
InChIKeyCJFCKIMVWQXFCB-UHFFFAOYSA-N
MW327.54 g/mol
LogP5.78
Rot. Bonds9

About 4-[2-(2,4-dimethylphenyl)sulfanylphenyl]-N-propylbutan-1-amine

4-[2-(2,4-dimethylphenyl)sulfanylphenyl]-N-propylbutan-1-amine (PubChem CID 166154080) has the molecular formula C21H29NS and a molecular weight of 327.54 g/mol. Its IUPAC name is 4-[2-(2,4-dimethylphenyl)sulfanylphenyl]-N-propylbutan-1-amine.

Molecular Properties

Compound Name4-[2-(2,4-dimethylphenyl)sulfanylphenyl]-N-propylbutan-1-amine
PubChem CID166154080
Molecular FormulaC21H29NS
Molecular Weight327.54 g/mol
Exact Mass327.20
IUPAC Name4-[2-(2,4-dimethylphenyl)sulfanylphenyl]-N-propylbutan-1-amine
SMILESCCCNCCCCc1ccccc1Sc1ccc(C)cc1C
InChIInChI=1S/C21H29NS/c1-4-14-22-15-8-7-10-19-9-5-6-11-21(19)23-20-13-12-17(2)16-18(20)3/h5-6,9,11-13,16,22H,4,7-8,10,14-15H2,1-3H3
InChIKeyCJFCKIMVWQXFCB-UHFFFAOYSA-N
XLogP5.78
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.54
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[2-(2,4-dimethylphenyl)sulfanylphenyl]-N-propylbutan-1-amine 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

N-[[2-(2,5-dimethylphenyl)sulfanylphenyl]methyl]propan-1-amine
CID 63806875
2,4-dimethyl-1-(2-methylphenyl)sulfanylbenzene
CID 18738941
N-[[4-chloro-2-(2,4-dimethylphenyl)sulfanylphenyl]methyl]propan-1-amine
CID 114864026
N-[[4-bromo-2-(2,4-dimethylphenyl)sulfanylphenyl]methyl]propan-1-amine
CID 63805618
nickel;1-octyl-2-(2-octylphenyl)sulfanylbenzene
CID 87071455
N-[[2-(2,4-dimethylphenyl)phenyl]methyl]propan-1-amine
CID 55110548
N'-(4-phenylbutyl)-N-propylethane-1,2-diamine
CID 113405226
5-phenyl-N-propylpentan-1-amine
CID 62530615
1-octyl-2-phenylsulfanylbenzene
CID 174593627
5-(2,4-difluoro-5-methylphenyl)-N-propylpentan-1-amine
CID 79731647
N-[2-(2,4-dimethylphenyl)sulfanylphenyl]-2-(2-hydroxyethylamino)acetamide
CID 126602009
4-(3,4-diethylphenyl)-N-propylbutan-1-amine
CID 115483369

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,4-dimethylphenyl)sulfanylphenyl]-N-propylbutan-1-amine?
The IUPAC name of 4-[2-(2,4-dimethylphenyl)sulfanylphenyl]-N-propylbutan-1-amine (CID 166154080) is 4-[2-(2,4-dimethylphenyl)sulfanylphenyl]-N-propylbutan-1-amine.
What is the SMILES notation for 4-[2-(2,4-dimethylphenyl)sulfanylphenyl]-N-propylbutan-1-amine?
The canonical SMILES for 4-[2-(2,4-dimethylphenyl)sulfanylphenyl]-N-propylbutan-1-amine is CCCNCCCCc1ccccc1Sc1ccc(C)cc1C.
What is the InChIKey of 4-[2-(2,4-dimethylphenyl)sulfanylphenyl]-N-propylbutan-1-amine?
The InChIKey is CJFCKIMVWQXFCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NS/c1-4-14-22-15-8-7-10-19-9-5-6-11-21(19)23-20-13-12-17(2)16-18(20)3/h5-6,9,11-13,16,22H,4,7-8,10,14-15H2,1-3H3.
What are the key properties of 4-[2-(2,4-dimethylphenyl)sulfanylphenyl]-N-propylbutan-1-amine?
4-[2-(2,4-dimethylphenyl)sulfanylphenyl]-N-propylbutan-1-amine has a molecular weight of 327.54 g/mol, XLogP of 5.78, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,4-dimethylphenyl)sulfanylphenyl]-N-propylbutan-1-amine is sourced from PubChem (CID 166154080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).