2-[(4-butylsulfanyl-3-methylphenyl)-phenylmethoxy]-N,N-dimethylethanamine

C22H31NOS — CID 24651

IUPAC2-[(4-butylsulfanyl-3-methylphenyl)-phenylmethoxy]-N,N-dimethylethanamine
SMILESCCCCSc1ccc(C(OCCN(C)C)c2ccccc2)cc1C
InChIInChI=1S/C22H31NOS/c1-5-6-16-25-21-13-12-20(17-18(21)2)22(24-15-14-23(3)4)19-10-8-7-9-11-19/h7-13,17,22H,5-6,14-16H2,1-4H3
InChIKeyFPDPQNLEJFMKQB-UHFFFAOYSA-N
MW357.56 g/mol
LogP5.55
Rot. Bonds10

About 2-[(4-butylsulfanyl-3-methylphenyl)-phenylmethoxy]-N,N-dimethylethanamine

2-[(4-butylsulfanyl-3-methylphenyl)-phenylmethoxy]-N,N-dimethylethanamine (PubChem CID 24651) has the molecular formula C22H31NOS and a molecular weight of 357.56 g/mol. Its IUPAC name is 2-[(4-butylsulfanyl-3-methylphenyl)-phenylmethoxy]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[(4-butylsulfanyl-3-methylphenyl)-phenylmethoxy]-N,N-dimethylethanamine
PubChem CID24651
Molecular FormulaC22H31NOS
Molecular Weight357.56 g/mol
Exact Mass357.21
IUPAC Name2-[(4-butylsulfanyl-3-methylphenyl)-phenylmethoxy]-N,N-dimethylethanamine
SMILESCCCCSc1ccc(C(OCCN(C)C)c2ccccc2)cc1C
InChIInChI=1S/C22H31NOS/c1-5-6-16-25-21-13-12-20(17-18(21)2)22(24-15-14-23(3)4)19-10-8-7-9-11-19/h7-13,17,22H,5-6,14-16H2,1-4H3
InChIKeyFPDPQNLEJFMKQB-UHFFFAOYSA-N
XLogP5.55
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.56
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(4-butylsulfanyl-3-methylphenyl)-phenylmethoxy]-N,N-dimethylethanamine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(4-butylsulfanyl-3-methylphenyl)-phenylmethoxy]-N,N-dimethylethanamine?
The IUPAC name of 2-[(4-butylsulfanyl-3-methylphenyl)-phenylmethoxy]-N,N-dimethylethanamine (CID 24651) is 2-[(4-butylsulfanyl-3-methylphenyl)-phenylmethoxy]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[(4-butylsulfanyl-3-methylphenyl)-phenylmethoxy]-N,N-dimethylethanamine?
The canonical SMILES for 2-[(4-butylsulfanyl-3-methylphenyl)-phenylmethoxy]-N,N-dimethylethanamine is CCCCSc1ccc(C(OCCN(C)C)c2ccccc2)cc1C.
What is the InChIKey of 2-[(4-butylsulfanyl-3-methylphenyl)-phenylmethoxy]-N,N-dimethylethanamine?
The InChIKey is FPDPQNLEJFMKQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NOS/c1-5-6-16-25-21-13-12-20(17-18(21)2)22(24-15-14-23(3)4)19-10-8-7-9-11-19/h7-13,17,22H,5-6,14-16H2,1-4H3.
What are the key properties of 2-[(4-butylsulfanyl-3-methylphenyl)-phenylmethoxy]-N,N-dimethylethanamine?
2-[(4-butylsulfanyl-3-methylphenyl)-phenylmethoxy]-N,N-dimethylethanamine has a molecular weight of 357.56 g/mol, XLogP of 5.55, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-butylsulfanyl-3-methylphenyl)-phenylmethoxy]-N,N-dimethylethanamine is sourced from PubChem (CID 24651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).