1-[(3,4-dichlorophenyl)methyl]-7-(3-pentylsulfonylpropoxy)-1,2,3,4-tetrahydronaphthalen-2-amine

C25H33Cl2NO3S — CID 158894025

IUPAC1-[(3,4-dichlorophenyl)methyl]-7-(3-pentylsulfonylpropoxy)-1,2,3,4-tetrahydronaphthalen-2-amine
SMILESCCCCCS(=O)(=O)CCCOc1ccc2c(c1)C(Cc1ccc(Cl)c(Cl)c1)C(N)CC2
InChIInChI=1S/C25H33Cl2NO3S/c1-2-3-4-13-32(29,30)14-5-12-31-20-9-7-19-8-11-25(28)22(21(19)17-20)15-18-6-10-23(26)24(27)16-18/h6-7,9-10,16-17,22,25H,2-5,8,11-15,28H2,1H3
InChIKeyJEPKBQKLOARUIL-UHFFFAOYSA-N
MW498.52 g/mol
LogP5.97
Rot. Bonds11

About 1-[(3,4-dichlorophenyl)methyl]-7-(3-pentylsulfonylpropoxy)-1,2,3,4-tetrahydronaphthalen-2-amine

1-[(3,4-dichlorophenyl)methyl]-7-(3-pentylsulfonylpropoxy)-1,2,3,4-tetrahydronaphthalen-2-amine (PubChem CID 158894025) has the molecular formula C25H33Cl2NO3S and a molecular weight of 498.52 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)methyl]-7-(3-pentylsulfonylpropoxy)-1,2,3,4-tetrahydronaphthalen-2-amine.

Molecular Properties

Compound Name1-[(3,4-dichlorophenyl)methyl]-7-(3-pentylsulfonylpropoxy)-1,2,3,4-tetrahydronaphthalen-2-amine
PubChem CID158894025
Molecular FormulaC25H33Cl2NO3S
Molecular Weight498.52 g/mol
Exact Mass497.16
IUPAC Name1-[(3,4-dichlorophenyl)methyl]-7-(3-pentylsulfonylpropoxy)-1,2,3,4-tetrahydronaphthalen-2-amine
SMILESCCCCCS(=O)(=O)CCCOc1ccc2c(c1)C(Cc1ccc(Cl)c(Cl)c1)C(N)CC2
InChIInChI=1S/C25H33Cl2NO3S/c1-2-3-4-13-32(29,30)14-5-12-31-20-9-7-19-8-11-25(28)22(21(19)17-20)15-18-6-10-23(26)24(27)16-18/h6-7,9-10,16-17,22,25H,2-5,8,11-15,28H2,1H3
InChIKeyJEPKBQKLOARUIL-UHFFFAOYSA-N
XLogP5.97
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.52
LogP ≤ 55.97
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-[(3,4-dichlorophenyl)methyl]-7-(3-pentylsulfonylpropoxy)-1,2,3,4-tetrahydronaphthalen-2-amine?
The IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-7-(3-pentylsulfonylpropoxy)-1,2,3,4-tetrahydronaphthalen-2-amine (CID 158894025) is 1-[(3,4-dichlorophenyl)methyl]-7-(3-pentylsulfonylpropoxy)-1,2,3,4-tetrahydronaphthalen-2-amine.
What is the SMILES notation for 1-[(3,4-dichlorophenyl)methyl]-7-(3-pentylsulfonylpropoxy)-1,2,3,4-tetrahydronaphthalen-2-amine?
The canonical SMILES for 1-[(3,4-dichlorophenyl)methyl]-7-(3-pentylsulfonylpropoxy)-1,2,3,4-tetrahydronaphthalen-2-amine is CCCCCS(=O)(=O)CCCOc1ccc2c(c1)C(Cc1ccc(Cl)c(Cl)c1)C(N)CC2.
What is the InChIKey of 1-[(3,4-dichlorophenyl)methyl]-7-(3-pentylsulfonylpropoxy)-1,2,3,4-tetrahydronaphthalen-2-amine?
The InChIKey is JEPKBQKLOARUIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33Cl2NO3S/c1-2-3-4-13-32(29,30)14-5-12-31-20-9-7-19-8-11-25(28)22(21(19)17-20)15-18-6-10-23(26)24(27)16-18/h6-7,9-10,16-17,22,25H,2-5,8,11-15,28H2,1H3.
What are the key properties of 1-[(3,4-dichlorophenyl)methyl]-7-(3-pentylsulfonylpropoxy)-1,2,3,4-tetrahydronaphthalen-2-amine?
1-[(3,4-dichlorophenyl)methyl]-7-(3-pentylsulfonylpropoxy)-1,2,3,4-tetrahydronaphthalen-2-amine has a molecular weight of 498.52 g/mol, XLogP of 5.97, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dichlorophenyl)methyl]-7-(3-pentylsulfonylpropoxy)-1,2,3,4-tetrahydronaphthalen-2-amine is sourced from PubChem (CID 158894025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).