1-(2-methylbutylsulfanyl)-1-(4-methylphenyl)butan-2-amine

C16H27NS — CID 107748828

IUPAC1-(2-methylbutylsulfanyl)-1-(4-methylphenyl)butan-2-amine
SMILESCCC(C)CSC(c1ccc(C)cc1)C(N)CC
InChIInChI=1S/C16H27NS/c1-5-12(3)11-18-16(15(17)6-2)14-9-7-13(4)8-10-14/h7-10,12,15-16H,5-6,11,17H2,1-4H3
InChIKeyUQWZZOZGDXVLLZ-UHFFFAOYSA-N
MW265.47 g/mol
LogP4.55
Rot. Bonds7

About 1-(2-methylbutylsulfanyl)-1-(4-methylphenyl)butan-2-amine

1-(2-methylbutylsulfanyl)-1-(4-methylphenyl)butan-2-amine (PubChem CID 107748828) has the molecular formula C16H27NS and a molecular weight of 265.47 g/mol. Its IUPAC name is 1-(2-methylbutylsulfanyl)-1-(4-methylphenyl)butan-2-amine.

Molecular Properties

Compound Name1-(2-methylbutylsulfanyl)-1-(4-methylphenyl)butan-2-amine
PubChem CID107748828
Molecular FormulaC16H27NS
Molecular Weight265.47 g/mol
Exact Mass265.19
IUPAC Name1-(2-methylbutylsulfanyl)-1-(4-methylphenyl)butan-2-amine
SMILESCCC(C)CSC(c1ccc(C)cc1)C(N)CC
InChIInChI=1S/C16H27NS/c1-5-12(3)11-18-16(15(17)6-2)14-9-7-13(4)8-10-14/h7-10,12,15-16H,5-6,11,17H2,1-4H3
InChIKeyUQWZZOZGDXVLLZ-UHFFFAOYSA-N
XLogP4.55
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.47
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylbutylsulfanyl)-1-(4-methylphenyl)butan-2-amine?
The IUPAC name of 1-(2-methylbutylsulfanyl)-1-(4-methylphenyl)butan-2-amine (CID 107748828) is 1-(2-methylbutylsulfanyl)-1-(4-methylphenyl)butan-2-amine.
What is the SMILES notation for 1-(2-methylbutylsulfanyl)-1-(4-methylphenyl)butan-2-amine?
The canonical SMILES for 1-(2-methylbutylsulfanyl)-1-(4-methylphenyl)butan-2-amine is CCC(C)CSC(c1ccc(C)cc1)C(N)CC.
What is the InChIKey of 1-(2-methylbutylsulfanyl)-1-(4-methylphenyl)butan-2-amine?
The InChIKey is UQWZZOZGDXVLLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NS/c1-5-12(3)11-18-16(15(17)6-2)14-9-7-13(4)8-10-14/h7-10,12,15-16H,5-6,11,17H2,1-4H3.
What are the key properties of 1-(2-methylbutylsulfanyl)-1-(4-methylphenyl)butan-2-amine?
1-(2-methylbutylsulfanyl)-1-(4-methylphenyl)butan-2-amine has a molecular weight of 265.47 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylbutylsulfanyl)-1-(4-methylphenyl)butan-2-amine is sourced from PubChem (CID 107748828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).