N-[2-(3,3-dimethylbutylsulfonyl)ethyl]-2-methylpropan-2-amine

C12H27NO2S — CID 58759302

IUPACN-[2-(3,3-dimethylbutylsulfonyl)ethyl]-2-methylpropan-2-amine
SMILESCC(C)(C)CCS(=O)(=O)CCNC(C)(C)C
InChIInChI=1S/C12H27NO2S/c1-11(2,3)7-9-16(14,15)10-8-13-12(4,5)6/h13H,7-10H2,1-6H3
InChIKeyONGQFINFJYCKQL-UHFFFAOYSA-N
MW249.42 g/mol
LogP2.23
Rot. Bonds5

About N-[2-(3,3-dimethylbutylsulfonyl)ethyl]-2-methylpropan-2-amine

N-[2-(3,3-dimethylbutylsulfonyl)ethyl]-2-methylpropan-2-amine (PubChem CID 58759302) has the molecular formula C12H27NO2S and a molecular weight of 249.42 g/mol. Its IUPAC name is N-[2-(3,3-dimethylbutylsulfonyl)ethyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[2-(3,3-dimethylbutylsulfonyl)ethyl]-2-methylpropan-2-amine
PubChem CID58759302
Molecular FormulaC12H27NO2S
Molecular Weight249.42 g/mol
Exact Mass249.18
IUPAC NameN-[2-(3,3-dimethylbutylsulfonyl)ethyl]-2-methylpropan-2-amine
SMILESCC(C)(C)CCS(=O)(=O)CCNC(C)(C)C
InChIInChI=1S/C12H27NO2S/c1-11(2,3)7-9-16(14,15)10-8-13-12(4,5)6/h13H,7-10H2,1-6H3
InChIKeyONGQFINFJYCKQL-UHFFFAOYSA-N
XLogP2.23
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.42
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,3-dimethylbutylsulfonyl)ethyl]-2-methylpropan-2-amine?
The IUPAC name of N-[2-(3,3-dimethylbutylsulfonyl)ethyl]-2-methylpropan-2-amine (CID 58759302) is N-[2-(3,3-dimethylbutylsulfonyl)ethyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[2-(3,3-dimethylbutylsulfonyl)ethyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[2-(3,3-dimethylbutylsulfonyl)ethyl]-2-methylpropan-2-amine is CC(C)(C)CCS(=O)(=O)CCNC(C)(C)C.
What is the InChIKey of N-[2-(3,3-dimethylbutylsulfonyl)ethyl]-2-methylpropan-2-amine?
The InChIKey is ONGQFINFJYCKQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27NO2S/c1-11(2,3)7-9-16(14,15)10-8-13-12(4,5)6/h13H,7-10H2,1-6H3.
What are the key properties of N-[2-(3,3-dimethylbutylsulfonyl)ethyl]-2-methylpropan-2-amine?
N-[2-(3,3-dimethylbutylsulfonyl)ethyl]-2-methylpropan-2-amine has a molecular weight of 249.42 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,3-dimethylbutylsulfonyl)ethyl]-2-methylpropan-2-amine is sourced from PubChem (CID 58759302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).