N-ethyl-3,3-dimethyl-1-[(2-methylphenyl)methylsulfinyl]butan-2-amine

C16H27NOS — CID 64659390

IUPACN-ethyl-3,3-dimethyl-1-[(2-methylphenyl)methylsulfinyl]butan-2-amine
SMILESCCNC(CS(=O)Cc1ccccc1C)C(C)(C)C
InChIInChI=1S/C16H27NOS/c1-6-17-15(16(3,4)5)12-19(18)11-14-10-8-7-9-13(14)2/h7-10,15,17H,6,11-12H2,1-5H3
InChIKeyJPLFXHHQAUIKOW-UHFFFAOYSA-N
MW281.46 g/mol
LogP3.27
Rot. Bonds6

About N-ethyl-3,3-dimethyl-1-[(2-methylphenyl)methylsulfinyl]butan-2-amine

N-ethyl-3,3-dimethyl-1-[(2-methylphenyl)methylsulfinyl]butan-2-amine (PubChem CID 64659390) has the molecular formula C16H27NOS and a molecular weight of 281.46 g/mol. Its IUPAC name is N-ethyl-3,3-dimethyl-1-[(2-methylphenyl)methylsulfinyl]butan-2-amine.

Molecular Properties

Compound NameN-ethyl-3,3-dimethyl-1-[(2-methylphenyl)methylsulfinyl]butan-2-amine
PubChem CID64659390
Molecular FormulaC16H27NOS
Molecular Weight281.46 g/mol
Exact Mass281.18
IUPAC NameN-ethyl-3,3-dimethyl-1-[(2-methylphenyl)methylsulfinyl]butan-2-amine
SMILESCCNC(CS(=O)Cc1ccccc1C)C(C)(C)C
InChIInChI=1S/C16H27NOS/c1-6-17-15(16(3,4)5)12-19(18)11-14-10-8-7-9-13(14)2/h7-10,15,17H,6,11-12H2,1-5H3
InChIKeyJPLFXHHQAUIKOW-UHFFFAOYSA-N
XLogP3.27
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 ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N,3,3-trimethyl-1-[(2-methylphenyl)methylsulfinyl]butan-2-amine
CID 64658019
1-[(2-methylphenyl)methylsulfinyl]propan-2-amine
CID 64659194
N-methyl-1-[(2-methylphenyl)methylsulfinyl]butan-2-amine
CID 64658220
N-ethyl-3,3-dimethyl-1-[(2-methylphenyl)methylsulfonyl]butan-2-amine
CID 64676244
N-methyl-1-[(2-methylphenyl)methylsulfinyl]pentan-2-amine
CID 64659977
N-methyl-2-[(2-methylphenyl)methylsulfinyl]-1-phenylethanamine
CID 64659975
3,3-dimethyl-1-(2-methylphenyl)sulfinyl-N-propylbutan-2-amine
CID 64655569
2-amino-3-[(2-methylphenyl)methylsulfinyl]propanoic acid
CID 65475968
1-butylsulfinyl-N-ethyl-3,3-dimethylbutan-2-amine
CID 64657180
2,2-dimethyl-3-[(2-methylphenyl)methylsulfinyl]propanoic acid
CID 79620791
2-acetamido-3-[(2-methylphenyl)methylsulfinyl]propanoic acid
CID 64583534
N-ethyl-3,3-dimethyl-1-thiophen-2-ylsulfinylbutan-2-amine
CID 64653627

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3,3-dimethyl-1-[(2-methylphenyl)methylsulfinyl]butan-2-amine?
The IUPAC name of N-ethyl-3,3-dimethyl-1-[(2-methylphenyl)methylsulfinyl]butan-2-amine (CID 64659390) is N-ethyl-3,3-dimethyl-1-[(2-methylphenyl)methylsulfinyl]butan-2-amine.
What is the SMILES notation for N-ethyl-3,3-dimethyl-1-[(2-methylphenyl)methylsulfinyl]butan-2-amine?
The canonical SMILES for N-ethyl-3,3-dimethyl-1-[(2-methylphenyl)methylsulfinyl]butan-2-amine is CCNC(CS(=O)Cc1ccccc1C)C(C)(C)C.
What is the InChIKey of N-ethyl-3,3-dimethyl-1-[(2-methylphenyl)methylsulfinyl]butan-2-amine?
The InChIKey is JPLFXHHQAUIKOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NOS/c1-6-17-15(16(3,4)5)12-19(18)11-14-10-8-7-9-13(14)2/h7-10,15,17H,6,11-12H2,1-5H3.
What are the key properties of N-ethyl-3,3-dimethyl-1-[(2-methylphenyl)methylsulfinyl]butan-2-amine?
N-ethyl-3,3-dimethyl-1-[(2-methylphenyl)methylsulfinyl]butan-2-amine has a molecular weight of 281.46 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3,3-dimethyl-1-[(2-methylphenyl)methylsulfinyl]butan-2-amine is sourced from PubChem (CID 64659390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).