2-(3,4-dimethylphenyl)sulfinyl-4-propylcyclohexan-1-amine

C17H27NOS — CID 64659467

IUPAC2-(3,4-dimethylphenyl)sulfinyl-4-propylcyclohexan-1-amine
SMILESCCCC1CCC(N)C(S(=O)c2ccc(C)c(C)c2)C1
InChIInChI=1S/C17H27NOS/c1-4-5-14-7-9-16(18)17(11-14)20(19)15-8-6-12(2)13(3)10-15/h6,8,10,14,16-17H,4-5,7,9,11,18H2,1-3H3
InChIKeyLQYWEVGSNYBXFA-UHFFFAOYSA-N
MW293.48 g/mol
LogP3.71
Rot. Bonds4

About 2-(3,4-dimethylphenyl)sulfinyl-4-propylcyclohexan-1-amine

2-(3,4-dimethylphenyl)sulfinyl-4-propylcyclohexan-1-amine (PubChem CID 64659467) has the molecular formula C17H27NOS and a molecular weight of 293.48 g/mol. Its IUPAC name is 2-(3,4-dimethylphenyl)sulfinyl-4-propylcyclohexan-1-amine.

Molecular Properties

Compound Name2-(3,4-dimethylphenyl)sulfinyl-4-propylcyclohexan-1-amine
PubChem CID64659467
Molecular FormulaC17H27NOS
Molecular Weight293.48 g/mol
Exact Mass293.18
IUPAC Name2-(3,4-dimethylphenyl)sulfinyl-4-propylcyclohexan-1-amine
SMILESCCCC1CCC(N)C(S(=O)c2ccc(C)c(C)c2)C1
InChIInChI=1S/C17H27NOS/c1-4-5-14-7-9-16(18)17(11-14)20(19)15-8-6-12(2)13(3)10-15/h6,8,10,14,16-17H,4-5,7,9,11,18H2,1-3H3
InChIKeyLQYWEVGSNYBXFA-UHFFFAOYSA-N
XLogP3.71
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.48
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenyl)sulfinyl-4-propylcyclohexan-1-amine?
The IUPAC name of 2-(3,4-dimethylphenyl)sulfinyl-4-propylcyclohexan-1-amine (CID 64659467) is 2-(3,4-dimethylphenyl)sulfinyl-4-propylcyclohexan-1-amine.
What is the SMILES notation for 2-(3,4-dimethylphenyl)sulfinyl-4-propylcyclohexan-1-amine?
The canonical SMILES for 2-(3,4-dimethylphenyl)sulfinyl-4-propylcyclohexan-1-amine is CCCC1CCC(N)C(S(=O)c2ccc(C)c(C)c2)C1.
What is the InChIKey of 2-(3,4-dimethylphenyl)sulfinyl-4-propylcyclohexan-1-amine?
The InChIKey is LQYWEVGSNYBXFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NOS/c1-4-5-14-7-9-16(18)17(11-14)20(19)15-8-6-12(2)13(3)10-15/h6,8,10,14,16-17H,4-5,7,9,11,18H2,1-3H3.
What are the key properties of 2-(3,4-dimethylphenyl)sulfinyl-4-propylcyclohexan-1-amine?
2-(3,4-dimethylphenyl)sulfinyl-4-propylcyclohexan-1-amine has a molecular weight of 293.48 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenyl)sulfinyl-4-propylcyclohexan-1-amine is sourced from PubChem (CID 64659467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).