N,3,3-trimethyl-1-pentylsulfonylbutan-2-amine

C12H27NO2S — CID 107758506

IUPACN,3,3-trimethyl-1-pentylsulfonylbutan-2-amine
SMILESCCCCCS(=O)(=O)CC(NC)C(C)(C)C
InChIInChI=1S/C12H27NO2S/c1-6-7-8-9-16(14,15)10-11(13-5)12(2,3)4/h11,13H,6-10H2,1-5H3
InChIKeyYQFKZBBOUFFLOG-UHFFFAOYSA-N
MW249.42 g/mol
LogP2.23
Rot. Bonds7

About N,3,3-trimethyl-1-pentylsulfonylbutan-2-amine

N,3,3-trimethyl-1-pentylsulfonylbutan-2-amine (PubChem CID 107758506) has the molecular formula C12H27NO2S and a molecular weight of 249.42 g/mol. Its IUPAC name is N,3,3-trimethyl-1-pentylsulfonylbutan-2-amine.

Molecular Properties

Compound NameN,3,3-trimethyl-1-pentylsulfonylbutan-2-amine
PubChem CID107758506
Molecular FormulaC12H27NO2S
Molecular Weight249.42 g/mol
Exact Mass249.18
IUPAC NameN,3,3-trimethyl-1-pentylsulfonylbutan-2-amine
SMILESCCCCCS(=O)(=O)CC(NC)C(C)(C)C
InChIInChI=1S/C12H27NO2S/c1-6-7-8-9-16(14,15)10-11(13-5)12(2,3)4/h11,13H,6-10H2,1-5H3
InChIKeyYQFKZBBOUFFLOG-UHFFFAOYSA-N
XLogP2.23
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N,3,3-trimethyl-1-(2-methylsulfonylethylsulfonyl)butan-2-amine
CID 64645611
N-methyl-1-pentylsulfonylpropan-2-amine
CID 107758535
3-methoxy-1-(3-methoxypropylsulfonyl)-N,3-dimethylbutan-2-amine
CID 114228834
N,3,3-trimethyl-1-pentylsulfinylbutan-2-amine
CID 107758766
1-ethylsulfonylheptane
CID 19089519
1-octylsulfonylnonane
CID 19089492
8-ethylsulfonyl-2,2-dimethyl-N-propyloctan-3-amine
CID 65097308
N-methyl-6-pentylsulfonylhexan-3-amine
CID 107758584
tert-butyl 2-[3,3-dimethyl-2-(methylamino)butyl]sulfonylacetate
CID 116687671
1-(octylsulfonylmethylsulfonyl)octane
CID 3455822
1-(nonylsulfonylmethylsulfonyl)nonane
CID 139912693
1-bromo-3-methyl-2-(pentylsulfonylmethyl)butane
CID 107746997

Frequently Asked Questions

What is the IUPAC name of N,3,3-trimethyl-1-pentylsulfonylbutan-2-amine?
The IUPAC name of N,3,3-trimethyl-1-pentylsulfonylbutan-2-amine (CID 107758506) is N,3,3-trimethyl-1-pentylsulfonylbutan-2-amine.
What is the SMILES notation for N,3,3-trimethyl-1-pentylsulfonylbutan-2-amine?
The canonical SMILES for N,3,3-trimethyl-1-pentylsulfonylbutan-2-amine is CCCCCS(=O)(=O)CC(NC)C(C)(C)C.
What is the InChIKey of N,3,3-trimethyl-1-pentylsulfonylbutan-2-amine?
The InChIKey is YQFKZBBOUFFLOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27NO2S/c1-6-7-8-9-16(14,15)10-11(13-5)12(2,3)4/h11,13H,6-10H2,1-5H3.
What are the key properties of N,3,3-trimethyl-1-pentylsulfonylbutan-2-amine?
N,3,3-trimethyl-1-pentylsulfonylbutan-2-amine has a molecular weight of 249.42 g/mol, XLogP of 2.23, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,3,3-trimethyl-1-pentylsulfonylbutan-2-amine is sourced from PubChem (CID 107758506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).