1-benzyl-7-(3-cyclopropylsulfonylpropoxy)-1,2,3,4-tetrahydronaphthalen-2-amine

C23H29NO3S — CID 161388678

IUPAC1-benzyl-7-(3-cyclopropylsulfonylpropoxy)-1,2,3,4-tetrahydronaphthalen-2-amine
SMILESNC1CCc2ccc(OCCCS(=O)(=O)C3CC3)cc2C1Cc1ccccc1
InChIInChI=1S/C23H29NO3S/c24-23-12-8-18-7-9-19(27-13-4-14-28(25,26)20-10-11-20)16-21(18)22(23)15-17-5-2-1-3-6-17/h1-3,5-7,9,16,20,22-23H,4,8,10-15,24H2
InChIKeyVSRLSBABUPSKCC-UHFFFAOYSA-N
MW399.56 g/mol
LogP3.63
Rot. Bonds8

About 1-benzyl-7-(3-cyclopropylsulfonylpropoxy)-1,2,3,4-tetrahydronaphthalen-2-amine

1-benzyl-7-(3-cyclopropylsulfonylpropoxy)-1,2,3,4-tetrahydronaphthalen-2-amine (PubChem CID 161388678) has the molecular formula C23H29NO3S and a molecular weight of 399.56 g/mol. Its IUPAC name is 1-benzyl-7-(3-cyclopropylsulfonylpropoxy)-1,2,3,4-tetrahydronaphthalen-2-amine.

Molecular Properties

Compound Name1-benzyl-7-(3-cyclopropylsulfonylpropoxy)-1,2,3,4-tetrahydronaphthalen-2-amine
PubChem CID161388678
Molecular FormulaC23H29NO3S
Molecular Weight399.56 g/mol
Exact Mass399.19
IUPAC Name1-benzyl-7-(3-cyclopropylsulfonylpropoxy)-1,2,3,4-tetrahydronaphthalen-2-amine
SMILESNC1CCc2ccc(OCCCS(=O)(=O)C3CC3)cc2C1Cc1ccccc1
InChIInChI=1S/C23H29NO3S/c24-23-12-8-18-7-9-19(27-13-4-14-28(25,26)20-10-11-20)16-21(18)22(23)15-17-5-2-1-3-6-17/h1-3,5-7,9,16,20,22-23H,4,8,10-15,24H2
InChIKeyVSRLSBABUPSKCC-UHFFFAOYSA-N
XLogP3.63
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.56
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-7-(3-cyclopropylsulfonylpropoxy)-1,2,3,4-tetrahydronaphthalen-2-amine?
The IUPAC name of 1-benzyl-7-(3-cyclopropylsulfonylpropoxy)-1,2,3,4-tetrahydronaphthalen-2-amine (CID 161388678) is 1-benzyl-7-(3-cyclopropylsulfonylpropoxy)-1,2,3,4-tetrahydronaphthalen-2-amine.
What is the SMILES notation for 1-benzyl-7-(3-cyclopropylsulfonylpropoxy)-1,2,3,4-tetrahydronaphthalen-2-amine?
The canonical SMILES for 1-benzyl-7-(3-cyclopropylsulfonylpropoxy)-1,2,3,4-tetrahydronaphthalen-2-amine is NC1CCc2ccc(OCCCS(=O)(=O)C3CC3)cc2C1Cc1ccccc1.
What is the InChIKey of 1-benzyl-7-(3-cyclopropylsulfonylpropoxy)-1,2,3,4-tetrahydronaphthalen-2-amine?
The InChIKey is VSRLSBABUPSKCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO3S/c24-23-12-8-18-7-9-19(27-13-4-14-28(25,26)20-10-11-20)16-21(18)22(23)15-17-5-2-1-3-6-17/h1-3,5-7,9,16,20,22-23H,4,8,10-15,24H2.
What are the key properties of 1-benzyl-7-(3-cyclopropylsulfonylpropoxy)-1,2,3,4-tetrahydronaphthalen-2-amine?
1-benzyl-7-(3-cyclopropylsulfonylpropoxy)-1,2,3,4-tetrahydronaphthalen-2-amine has a molecular weight of 399.56 g/mol, XLogP of 3.63, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-7-(3-cyclopropylsulfonylpropoxy)-1,2,3,4-tetrahydronaphthalen-2-amine is sourced from PubChem (CID 161388678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).