1-(4-methylphenyl)-N-(2-methylsulfanylethyl)butan-2-amine

C14H23NS — CID 115706168

IUPAC1-(4-methylphenyl)-N-(2-methylsulfanylethyl)butan-2-amine
SMILESCCC(Cc1ccc(C)cc1)NCCSC
InChIInChI=1S/C14H23NS/c1-4-14(15-9-10-16-3)11-13-7-5-12(2)6-8-13/h5-8,14-15H,4,9-11H2,1-3H3
InChIKeyIOXPXEDLVFPHSO-UHFFFAOYSA-N
MW237.41 g/mol
LogP3.27
Rot. Bonds7

About 1-(4-methylphenyl)-N-(2-methylsulfanylethyl)butan-2-amine

1-(4-methylphenyl)-N-(2-methylsulfanylethyl)butan-2-amine (PubChem CID 115706168) has the molecular formula C14H23NS and a molecular weight of 237.41 g/mol. Its IUPAC name is 1-(4-methylphenyl)-N-(2-methylsulfanylethyl)butan-2-amine.

Molecular Properties

Compound Name1-(4-methylphenyl)-N-(2-methylsulfanylethyl)butan-2-amine
PubChem CID115706168
Molecular FormulaC14H23NS
Molecular Weight237.41 g/mol
Exact Mass237.16
IUPAC Name1-(4-methylphenyl)-N-(2-methylsulfanylethyl)butan-2-amine
SMILESCCC(Cc1ccc(C)cc1)NCCSC
InChIInChI=1S/C14H23NS/c1-4-14(15-9-10-16-3)11-13-7-5-12(2)6-8-13/h5-8,14-15H,4,9-11H2,1-3H3
InChIKeyIOXPXEDLVFPHSO-UHFFFAOYSA-N
XLogP3.27
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.41
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-N-(2-methylsulfanylethyl)butan-2-amine?
The IUPAC name of 1-(4-methylphenyl)-N-(2-methylsulfanylethyl)butan-2-amine (CID 115706168) is 1-(4-methylphenyl)-N-(2-methylsulfanylethyl)butan-2-amine.
What is the SMILES notation for 1-(4-methylphenyl)-N-(2-methylsulfanylethyl)butan-2-amine?
The canonical SMILES for 1-(4-methylphenyl)-N-(2-methylsulfanylethyl)butan-2-amine is CCC(Cc1ccc(C)cc1)NCCSC.
What is the InChIKey of 1-(4-methylphenyl)-N-(2-methylsulfanylethyl)butan-2-amine?
The InChIKey is IOXPXEDLVFPHSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NS/c1-4-14(15-9-10-16-3)11-13-7-5-12(2)6-8-13/h5-8,14-15H,4,9-11H2,1-3H3.
What are the key properties of 1-(4-methylphenyl)-N-(2-methylsulfanylethyl)butan-2-amine?
1-(4-methylphenyl)-N-(2-methylsulfanylethyl)butan-2-amine has a molecular weight of 237.41 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-N-(2-methylsulfanylethyl)butan-2-amine is sourced from PubChem (CID 115706168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).