3-[(4-benzylsulfanylphenyl)-[5-(diethylamino)-2-methylphenyl]methyl]-N,N-diethyl-4-methylaniline

C36H44N2S — CID 66594432

IUPAC3-[(4-benzylsulfanylphenyl)-[5-(diethylamino)-2-methylphenyl]methyl]-N,N-diethyl-4-methylaniline
SMILESCCN(CC)c1ccc(C)c(C(c2ccc(SCc3ccccc3)cc2)c2cc(N(CC)CC)ccc2C)c1
InChIInChI=1S/C36H44N2S/c1-7-37(8-2)31-20-16-27(5)34(24-31)36(35-25-32(21-17-28(35)6)38(9-3)10-4)30-18-22-33(23-19-30)39-26-29-14-12-11-13-15-29/h11-25,36H,7-10,26H2,1-6H3
InChIKeyIDACCHOGCUFPLZ-UHFFFAOYSA-N
MW536.83 g/mol
LogP9.47
Rot. Bonds12

About 3-[(4-benzylsulfanylphenyl)-[5-(diethylamino)-2-methylphenyl]methyl]-N,N-diethyl-4-methylaniline

3-[(4-benzylsulfanylphenyl)-[5-(diethylamino)-2-methylphenyl]methyl]-N,N-diethyl-4-methylaniline (PubChem CID 66594432) has the molecular formula C36H44N2S and a molecular weight of 536.83 g/mol. Its IUPAC name is 3-[(4-benzylsulfanylphenyl)-[5-(diethylamino)-2-methylphenyl]methyl]-N,N-diethyl-4-methylaniline.

Molecular Properties

Compound Name3-[(4-benzylsulfanylphenyl)-[5-(diethylamino)-2-methylphenyl]methyl]-N,N-diethyl-4-methylaniline
PubChem CID66594432
Molecular FormulaC36H44N2S
Molecular Weight536.83 g/mol
Exact Mass536.32
IUPAC Name3-[(4-benzylsulfanylphenyl)-[5-(diethylamino)-2-methylphenyl]methyl]-N,N-diethyl-4-methylaniline
SMILESCCN(CC)c1ccc(C)c(C(c2ccc(SCc3ccccc3)cc2)c2cc(N(CC)CC)ccc2C)c1
InChIInChI=1S/C36H44N2S/c1-7-37(8-2)31-20-16-27(5)34(24-31)36(35-25-32(21-17-28(35)6)38(9-3)10-4)30-18-22-33(23-19-30)39-26-29-14-12-11-13-15-29/h11-25,36H,7-10,26H2,1-6H3
InChIKeyIDACCHOGCUFPLZ-UHFFFAOYSA-N
XLogP9.47
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.83
LogP ≤ 59.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-benzylsulfanylphenyl)-[5-(diethylamino)-2-methylphenyl]methyl]-N,N-diethyl-4-methylaniline?
The IUPAC name of 3-[(4-benzylsulfanylphenyl)-[5-(diethylamino)-2-methylphenyl]methyl]-N,N-diethyl-4-methylaniline (CID 66594432) is 3-[(4-benzylsulfanylphenyl)-[5-(diethylamino)-2-methylphenyl]methyl]-N,N-diethyl-4-methylaniline.
What is the SMILES notation for 3-[(4-benzylsulfanylphenyl)-[5-(diethylamino)-2-methylphenyl]methyl]-N,N-diethyl-4-methylaniline?
The canonical SMILES for 3-[(4-benzylsulfanylphenyl)-[5-(diethylamino)-2-methylphenyl]methyl]-N,N-diethyl-4-methylaniline is CCN(CC)c1ccc(C)c(C(c2ccc(SCc3ccccc3)cc2)c2cc(N(CC)CC)ccc2C)c1.
What is the InChIKey of 3-[(4-benzylsulfanylphenyl)-[5-(diethylamino)-2-methylphenyl]methyl]-N,N-diethyl-4-methylaniline?
The InChIKey is IDACCHOGCUFPLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N2S/c1-7-37(8-2)31-20-16-27(5)34(24-31)36(35-25-32(21-17-28(35)6)38(9-3)10-4)30-18-22-33(23-19-30)39-26-29-14-12-11-13-15-29/h11-25,36H,7-10,26H2,1-6H3.
What are the key properties of 3-[(4-benzylsulfanylphenyl)-[5-(diethylamino)-2-methylphenyl]methyl]-N,N-diethyl-4-methylaniline?
3-[(4-benzylsulfanylphenyl)-[5-(diethylamino)-2-methylphenyl]methyl]-N,N-diethyl-4-methylaniline has a molecular weight of 536.83 g/mol, XLogP of 9.47, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-benzylsulfanylphenyl)-[5-(diethylamino)-2-methylphenyl]methyl]-N,N-diethyl-4-methylaniline is sourced from PubChem (CID 66594432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).