3,3-dimethyl-1-(2-methylphenyl)sulfinyl-N-propylbutan-2-amine

C16H27NOS — CID 64655569

IUPAC3,3-dimethyl-1-(2-methylphenyl)sulfinyl-N-propylbutan-2-amine
SMILESCCCNC(CS(=O)c1ccccc1C)C(C)(C)C
InChIInChI=1S/C16H27NOS/c1-6-11-17-15(16(3,4)5)12-19(18)14-10-8-7-9-13(14)2/h7-10,15,17H,6,11-12H2,1-5H3
InChIKeyBLPUKSKFHQUJKS-UHFFFAOYSA-N
MW281.46 g/mol
LogP3.52
Rot. Bonds6

About 3,3-dimethyl-1-(2-methylphenyl)sulfinyl-N-propylbutan-2-amine

3,3-dimethyl-1-(2-methylphenyl)sulfinyl-N-propylbutan-2-amine (PubChem CID 64655569) has the molecular formula C16H27NOS and a molecular weight of 281.46 g/mol. Its IUPAC name is 3,3-dimethyl-1-(2-methylphenyl)sulfinyl-N-propylbutan-2-amine.

Molecular Properties

Compound Name3,3-dimethyl-1-(2-methylphenyl)sulfinyl-N-propylbutan-2-amine
PubChem CID64655569
Molecular FormulaC16H27NOS
Molecular Weight281.46 g/mol
Exact Mass281.18
IUPAC Name3,3-dimethyl-1-(2-methylphenyl)sulfinyl-N-propylbutan-2-amine
SMILESCCCNC(CS(=O)c1ccccc1C)C(C)(C)C
InChIInChI=1S/C16H27NOS/c1-6-11-17-15(16(3,4)5)12-19(18)14-10-8-7-9-13(14)2/h7-10,15,17H,6,11-12H2,1-5H3
InChIKeyBLPUKSKFHQUJKS-UHFFFAOYSA-N
XLogP3.52
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.46
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,6-dichlorophenyl)sulfinyl-3,3-dimethyl-N-propylbutan-2-amine
CID 115477659
N-methyl-1-(2-methylphenyl)sulfinylbutan-2-amine
CID 64657190
1-(3,4-difluorophenyl)sulfinyl-3,3-dimethyl-N-propylbutan-2-amine
CID 64650987
3,3-dimethyl-1-(4-nitrophenyl)sulfinyl-N-propylbutan-2-amine
CID 64651859
N-ethyl-3,3-dimethyl-1-[(2-methylphenyl)methylsulfinyl]butan-2-amine
CID 64659390
3-(2-methylphenyl)sulfinyl-N-propylheptan-4-amine
CID 64655566
1-(2,5-dimethylphenyl)sulfinyl-N-propylpropan-2-amine
CID 64659676
1-methyl-2-[(2-methylphenyl)sulfinylmethylsulfinyl]benzene
CID 163864796
1-(2-fluorophenyl)sulfinyl-N-propylbutan-2-amine
CID 64657563
1-(2-fluoro-3-methylphenoxy)-3,3-dimethyl-N-propylbutan-2-amine
CID 107656957
1-butan-2-ylsulfinyl-3,3-dimethyl-N-propylbutan-2-amine
CID 64651287
N-ethyl-3,3-dimethyl-1-thiophen-2-ylsulfinylbutan-2-amine
CID 64653627

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-(2-methylphenyl)sulfinyl-N-propylbutan-2-amine?
The IUPAC name of 3,3-dimethyl-1-(2-methylphenyl)sulfinyl-N-propylbutan-2-amine (CID 64655569) is 3,3-dimethyl-1-(2-methylphenyl)sulfinyl-N-propylbutan-2-amine.
What is the SMILES notation for 3,3-dimethyl-1-(2-methylphenyl)sulfinyl-N-propylbutan-2-amine?
The canonical SMILES for 3,3-dimethyl-1-(2-methylphenyl)sulfinyl-N-propylbutan-2-amine is CCCNC(CS(=O)c1ccccc1C)C(C)(C)C.
What is the InChIKey of 3,3-dimethyl-1-(2-methylphenyl)sulfinyl-N-propylbutan-2-amine?
The InChIKey is BLPUKSKFHQUJKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NOS/c1-6-11-17-15(16(3,4)5)12-19(18)14-10-8-7-9-13(14)2/h7-10,15,17H,6,11-12H2,1-5H3.
What are the key properties of 3,3-dimethyl-1-(2-methylphenyl)sulfinyl-N-propylbutan-2-amine?
3,3-dimethyl-1-(2-methylphenyl)sulfinyl-N-propylbutan-2-amine has a molecular weight of 281.46 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-(2-methylphenyl)sulfinyl-N-propylbutan-2-amine is sourced from PubChem (CID 64655569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).