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

C23H29Cl2NO3S — CID 158713128

IUPAC1-[(3,4-dichlorophenyl)methyl]-7-(3-propan-2-ylsulfonylpropoxy)-1,2,3,4-tetrahydronaphthalen-2-amine
SMILESCC(C)S(=O)(=O)CCCOc1ccc2c(c1)C(Cc1ccc(Cl)c(Cl)c1)C(N)CC2
InChIInChI=1S/C23H29Cl2NO3S/c1-15(2)30(27,28)11-3-10-29-18-7-5-17-6-9-23(26)20(19(17)14-18)12-16-4-8-21(24)22(25)13-16/h4-5,7-8,13-15,20,23H,3,6,9-12,26H2,1-2H3
InChIKeyIIYZQHJNSRMTCU-UHFFFAOYSA-N
MW470.46 g/mol
LogP5.19
Rot. Bonds8

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

1-[(3,4-dichlorophenyl)methyl]-7-(3-propan-2-ylsulfonylpropoxy)-1,2,3,4-tetrahydronaphthalen-2-amine (PubChem CID 158713128) has the molecular formula C23H29Cl2NO3S and a molecular weight of 470.46 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)methyl]-7-(3-propan-2-ylsulfonylpropoxy)-1,2,3,4-tetrahydronaphthalen-2-amine.

Molecular Properties

Compound Name1-[(3,4-dichlorophenyl)methyl]-7-(3-propan-2-ylsulfonylpropoxy)-1,2,3,4-tetrahydronaphthalen-2-amine
PubChem CID158713128
Molecular FormulaC23H29Cl2NO3S
Molecular Weight470.46 g/mol
Exact Mass469.12
IUPAC Name1-[(3,4-dichlorophenyl)methyl]-7-(3-propan-2-ylsulfonylpropoxy)-1,2,3,4-tetrahydronaphthalen-2-amine
SMILESCC(C)S(=O)(=O)CCCOc1ccc2c(c1)C(Cc1ccc(Cl)c(Cl)c1)C(N)CC2
InChIInChI=1S/C23H29Cl2NO3S/c1-15(2)30(27,28)11-3-10-29-18-7-5-17-6-9-23(26)20(19(17)14-18)12-16-4-8-21(24)22(25)13-16/h4-5,7-8,13-15,20,23H,3,6,9-12,26H2,1-2H3
InChIKeyIIYZQHJNSRMTCU-UHFFFAOYSA-N
XLogP5.19
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.46
LogP ≤ 55.19
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-propan-2-ylsulfonylpropoxy)-1,2,3,4-tetrahydronaphthalen-2-amine?
The IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-7-(3-propan-2-ylsulfonylpropoxy)-1,2,3,4-tetrahydronaphthalen-2-amine (CID 158713128) is 1-[(3,4-dichlorophenyl)methyl]-7-(3-propan-2-ylsulfonylpropoxy)-1,2,3,4-tetrahydronaphthalen-2-amine.
What is the SMILES notation for 1-[(3,4-dichlorophenyl)methyl]-7-(3-propan-2-ylsulfonylpropoxy)-1,2,3,4-tetrahydronaphthalen-2-amine?
The canonical SMILES for 1-[(3,4-dichlorophenyl)methyl]-7-(3-propan-2-ylsulfonylpropoxy)-1,2,3,4-tetrahydronaphthalen-2-amine is CC(C)S(=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-propan-2-ylsulfonylpropoxy)-1,2,3,4-tetrahydronaphthalen-2-amine?
The InChIKey is IIYZQHJNSRMTCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29Cl2NO3S/c1-15(2)30(27,28)11-3-10-29-18-7-5-17-6-9-23(26)20(19(17)14-18)12-16-4-8-21(24)22(25)13-16/h4-5,7-8,13-15,20,23H,3,6,9-12,26H2,1-2H3.
What are the key properties of 1-[(3,4-dichlorophenyl)methyl]-7-(3-propan-2-ylsulfonylpropoxy)-1,2,3,4-tetrahydronaphthalen-2-amine?
1-[(3,4-dichlorophenyl)methyl]-7-(3-propan-2-ylsulfonylpropoxy)-1,2,3,4-tetrahydronaphthalen-2-amine has a molecular weight of 470.46 g/mol, XLogP of 5.19, 8 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-propan-2-ylsulfonylpropoxy)-1,2,3,4-tetrahydronaphthalen-2-amine is sourced from PubChem (CID 158713128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).