2-[(4-methylphenyl)methyl]-4-methylsulfonyl-N-propan-2-ylbutan-1-amine

C16H27NO2S — CID 62516418

IUPAC2-[(4-methylphenyl)methyl]-4-methylsulfonyl-N-propan-2-ylbutan-1-amine
SMILESCc1ccc(CC(CCS(C)(=O)=O)CNC(C)C)cc1
InChIInChI=1S/C16H27NO2S/c1-13(2)17-12-16(9-10-20(4,18)19)11-15-7-5-14(3)6-8-15/h5-8,13,16-17H,9-12H2,1-4H3
InChIKeyJAJZBJYVAWQFCM-UHFFFAOYSA-N
MW297.46 g/mol
LogP2.59
Rot. Bonds8

About 2-[(4-methylphenyl)methyl]-4-methylsulfonyl-N-propan-2-ylbutan-1-amine

2-[(4-methylphenyl)methyl]-4-methylsulfonyl-N-propan-2-ylbutan-1-amine (PubChem CID 62516418) has the molecular formula C16H27NO2S and a molecular weight of 297.46 g/mol. Its IUPAC name is 2-[(4-methylphenyl)methyl]-4-methylsulfonyl-N-propan-2-ylbutan-1-amine.

Molecular Properties

Compound Name2-[(4-methylphenyl)methyl]-4-methylsulfonyl-N-propan-2-ylbutan-1-amine
PubChem CID62516418
Molecular FormulaC16H27NO2S
Molecular Weight297.46 g/mol
Exact Mass297.18
IUPAC Name2-[(4-methylphenyl)methyl]-4-methylsulfonyl-N-propan-2-ylbutan-1-amine
SMILESCc1ccc(CC(CCS(C)(=O)=O)CNC(C)C)cc1
InChIInChI=1S/C16H27NO2S/c1-13(2)17-12-16(9-10-20(4,18)19)11-15-7-5-14(3)6-8-15/h5-8,13,16-17H,9-12H2,1-4H3
InChIKeyJAJZBJYVAWQFCM-UHFFFAOYSA-N
XLogP2.59
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.46
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)methyl]-4-methylsulfonyl-N-propan-2-ylbutan-1-amine?
The IUPAC name of 2-[(4-methylphenyl)methyl]-4-methylsulfonyl-N-propan-2-ylbutan-1-amine (CID 62516418) is 2-[(4-methylphenyl)methyl]-4-methylsulfonyl-N-propan-2-ylbutan-1-amine.
What is the SMILES notation for 2-[(4-methylphenyl)methyl]-4-methylsulfonyl-N-propan-2-ylbutan-1-amine?
The canonical SMILES for 2-[(4-methylphenyl)methyl]-4-methylsulfonyl-N-propan-2-ylbutan-1-amine is Cc1ccc(CC(CCS(C)(=O)=O)CNC(C)C)cc1.
What is the InChIKey of 2-[(4-methylphenyl)methyl]-4-methylsulfonyl-N-propan-2-ylbutan-1-amine?
The InChIKey is JAJZBJYVAWQFCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO2S/c1-13(2)17-12-16(9-10-20(4,18)19)11-15-7-5-14(3)6-8-15/h5-8,13,16-17H,9-12H2,1-4H3.
What are the key properties of 2-[(4-methylphenyl)methyl]-4-methylsulfonyl-N-propan-2-ylbutan-1-amine?
2-[(4-methylphenyl)methyl]-4-methylsulfonyl-N-propan-2-ylbutan-1-amine has a molecular weight of 297.46 g/mol, XLogP of 2.59, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)methyl]-4-methylsulfonyl-N-propan-2-ylbutan-1-amine is sourced from PubChem (CID 62516418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).