4-[2-methyl-2-(4-methylphenyl)sulfanylpropyl]-N-propan-2-ylaniline

C20H27NS — CID 166955438

IUPAC4-[2-methyl-2-(4-methylphenyl)sulfanylpropyl]-N-propan-2-ylaniline
SMILESCc1ccc(SC(C)(C)Cc2ccc(NC(C)C)cc2)cc1
InChIInChI=1S/C20H27NS/c1-15(2)21-18-10-8-17(9-11-18)14-20(4,5)22-19-12-6-16(3)7-13-19/h6-13,15,21H,14H2,1-5H3
InChIKeyBJTFVPBSQMBXRA-UHFFFAOYSA-N
MW313.51 g/mol
LogP5.93
Rot. Bonds6

About 4-[2-methyl-2-(4-methylphenyl)sulfanylpropyl]-N-propan-2-ylaniline

4-[2-methyl-2-(4-methylphenyl)sulfanylpropyl]-N-propan-2-ylaniline (PubChem CID 166955438) has the molecular formula C20H27NS and a molecular weight of 313.51 g/mol. Its IUPAC name is 4-[2-methyl-2-(4-methylphenyl)sulfanylpropyl]-N-propan-2-ylaniline.

Molecular Properties

Compound Name4-[2-methyl-2-(4-methylphenyl)sulfanylpropyl]-N-propan-2-ylaniline
PubChem CID166955438
Molecular FormulaC20H27NS
Molecular Weight313.51 g/mol
Exact Mass313.19
IUPAC Name4-[2-methyl-2-(4-methylphenyl)sulfanylpropyl]-N-propan-2-ylaniline
SMILESCc1ccc(SC(C)(C)Cc2ccc(NC(C)C)cc2)cc1
InChIInChI=1S/C20H27NS/c1-15(2)21-18-10-8-17(9-11-18)14-20(4,5)22-19-12-6-16(3)7-13-19/h6-13,15,21H,14H2,1-5H3
InChIKeyBJTFVPBSQMBXRA-UHFFFAOYSA-N
XLogP5.93
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.51
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-1-[4-(propan-2-ylamino)phenyl]propan-2-ol
CID 91068472
4-[(4-methylphenyl)methoxy]-N-propan-2-ylaniline
CID 155469533
4-(4-methylphenoxy)-N-propan-2-ylaniline
CID 21043850
2,2-dimethyl-3-(4-methylphenyl)-N-propan-2-ylpropan-1-amine
CID 62724741
4-(aminomethyl)-N-propan-2-ylaniline
CID 62103624
N-(1-tert-butylsulfanylpropan-2-yl)-4-methylaniline
CID 115916778
1-N,1-N'-bis(4-methylphenyl)ethane-1,1-diamine
CID 87484866
N'-ethyl-N,N,N'-trimethylethane-1,2-diamine;4-methyl-N-propan-2-ylaniline
CID 142404040
1-methyl-4-(2-methyloctan-2-ylsulfanyl)benzene
CID 142403791
4-methyl-N-[(4-methylsulfanylphenyl)methyl]aniline;hydrochloride
CID 155819299
1-(4-methylphenyl)-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]methanamine
CID 29273379
N-[1-(4-methylphenyl)ethyl]-4-methylsulfanylaniline
CID 43192256

Frequently Asked Questions

What is the IUPAC name of 4-[2-methyl-2-(4-methylphenyl)sulfanylpropyl]-N-propan-2-ylaniline?
The IUPAC name of 4-[2-methyl-2-(4-methylphenyl)sulfanylpropyl]-N-propan-2-ylaniline (CID 166955438) is 4-[2-methyl-2-(4-methylphenyl)sulfanylpropyl]-N-propan-2-ylaniline.
What is the SMILES notation for 4-[2-methyl-2-(4-methylphenyl)sulfanylpropyl]-N-propan-2-ylaniline?
The canonical SMILES for 4-[2-methyl-2-(4-methylphenyl)sulfanylpropyl]-N-propan-2-ylaniline is Cc1ccc(SC(C)(C)Cc2ccc(NC(C)C)cc2)cc1.
What is the InChIKey of 4-[2-methyl-2-(4-methylphenyl)sulfanylpropyl]-N-propan-2-ylaniline?
The InChIKey is BJTFVPBSQMBXRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NS/c1-15(2)21-18-10-8-17(9-11-18)14-20(4,5)22-19-12-6-16(3)7-13-19/h6-13,15,21H,14H2,1-5H3.
What are the key properties of 4-[2-methyl-2-(4-methylphenyl)sulfanylpropyl]-N-propan-2-ylaniline?
4-[2-methyl-2-(4-methylphenyl)sulfanylpropyl]-N-propan-2-ylaniline has a molecular weight of 313.51 g/mol, XLogP of 5.93, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methyl-2-(4-methylphenyl)sulfanylpropyl]-N-propan-2-ylaniline is sourced from PubChem (CID 166955438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).