1-benzyl-N-propan-2-yl-7-(4-propylsulfonylbutyl)-1,2,3,4-tetrahydronaphthalen-2-amine

C27H39NO2S — CID 159135670

IUPAC1-benzyl-N-propan-2-yl-7-(4-propylsulfonylbutyl)-1,2,3,4-tetrahydronaphthalen-2-amine
SMILESCCCS(=O)(=O)CCCCc1ccc2c(c1)C(Cc1ccccc1)C(NC(C)C)CC2
InChIInChI=1S/C27H39NO2S/c1-4-17-31(29,30)18-9-8-12-23-13-14-24-15-16-27(28-21(2)3)26(25(24)19-23)20-22-10-6-5-7-11-22/h5-7,10-11,13-14,19,21,26-28H,4,8-9,12,15-18,20H2,1-3H3
InChIKeyKHLNKTFYFNFUNS-UHFFFAOYSA-N
MW441.68 g/mol
LogP5.47
Rot. Bonds11

About 1-benzyl-N-propan-2-yl-7-(4-propylsulfonylbutyl)-1,2,3,4-tetrahydronaphthalen-2-amine

1-benzyl-N-propan-2-yl-7-(4-propylsulfonylbutyl)-1,2,3,4-tetrahydronaphthalen-2-amine (PubChem CID 159135670) has the molecular formula C27H39NO2S and a molecular weight of 441.68 g/mol. Its IUPAC name is 1-benzyl-N-propan-2-yl-7-(4-propylsulfonylbutyl)-1,2,3,4-tetrahydronaphthalen-2-amine.

Molecular Properties

Compound Name1-benzyl-N-propan-2-yl-7-(4-propylsulfonylbutyl)-1,2,3,4-tetrahydronaphthalen-2-amine
PubChem CID159135670
Molecular FormulaC27H39NO2S
Molecular Weight441.68 g/mol
Exact Mass441.27
IUPAC Name1-benzyl-N-propan-2-yl-7-(4-propylsulfonylbutyl)-1,2,3,4-tetrahydronaphthalen-2-amine
SMILESCCCS(=O)(=O)CCCCc1ccc2c(c1)C(Cc1ccccc1)C(NC(C)C)CC2
InChIInChI=1S/C27H39NO2S/c1-4-17-31(29,30)18-9-8-12-23-13-14-24-15-16-27(28-21(2)3)26(25(24)19-23)20-22-10-6-5-7-11-22/h5-7,10-11,13-14,19,21,26-28H,4,8-9,12,15-18,20H2,1-3H3
InChIKeyKHLNKTFYFNFUNS-UHFFFAOYSA-N
XLogP5.47
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.68
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-benzyl-N-propan-2-yl-7-(4-propylsulfonylbutyl)-1,2,3,4-tetrahydronaphthalen-2-amine?
The IUPAC name of 1-benzyl-N-propan-2-yl-7-(4-propylsulfonylbutyl)-1,2,3,4-tetrahydronaphthalen-2-amine (CID 159135670) is 1-benzyl-N-propan-2-yl-7-(4-propylsulfonylbutyl)-1,2,3,4-tetrahydronaphthalen-2-amine.
What is the SMILES notation for 1-benzyl-N-propan-2-yl-7-(4-propylsulfonylbutyl)-1,2,3,4-tetrahydronaphthalen-2-amine?
The canonical SMILES for 1-benzyl-N-propan-2-yl-7-(4-propylsulfonylbutyl)-1,2,3,4-tetrahydronaphthalen-2-amine is CCCS(=O)(=O)CCCCc1ccc2c(c1)C(Cc1ccccc1)C(NC(C)C)CC2.
What is the InChIKey of 1-benzyl-N-propan-2-yl-7-(4-propylsulfonylbutyl)-1,2,3,4-tetrahydronaphthalen-2-amine?
The InChIKey is KHLNKTFYFNFUNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39NO2S/c1-4-17-31(29,30)18-9-8-12-23-13-14-24-15-16-27(28-21(2)3)26(25(24)19-23)20-22-10-6-5-7-11-22/h5-7,10-11,13-14,19,21,26-28H,4,8-9,12,15-18,20H2,1-3H3.
What are the key properties of 1-benzyl-N-propan-2-yl-7-(4-propylsulfonylbutyl)-1,2,3,4-tetrahydronaphthalen-2-amine?
1-benzyl-N-propan-2-yl-7-(4-propylsulfonylbutyl)-1,2,3,4-tetrahydronaphthalen-2-amine has a molecular weight of 441.68 g/mol, XLogP of 5.47, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-propan-2-yl-7-(4-propylsulfonylbutyl)-1,2,3,4-tetrahydronaphthalen-2-amine is sourced from PubChem (CID 159135670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).