2,2,4-trimethyl-N-(1-methylsulfonylpropan-2-yl)pentan-1-amine

C12H27NO2S — CID 115901432

IUPAC2,2,4-trimethyl-N-(1-methylsulfonylpropan-2-yl)pentan-1-amine
SMILESCC(C)CC(C)(C)CNC(C)CS(C)(=O)=O
InChIInChI=1S/C12H27NO2S/c1-10(2)7-12(4,5)9-13-11(3)8-16(6,14)15/h10-11,13H,7-9H2,1-6H3
InChIKeyHMJGPBVYBCMTTL-UHFFFAOYSA-N
MW249.42 g/mol
LogP2.08
Rot. Bonds7

About 2,2,4-trimethyl-N-(1-methylsulfonylpropan-2-yl)pentan-1-amine

2,2,4-trimethyl-N-(1-methylsulfonylpropan-2-yl)pentan-1-amine (PubChem CID 115901432) has the molecular formula C12H27NO2S and a molecular weight of 249.42 g/mol. Its IUPAC name is 2,2,4-trimethyl-N-(1-methylsulfonylpropan-2-yl)pentan-1-amine.

Molecular Properties

Compound Name2,2,4-trimethyl-N-(1-methylsulfonylpropan-2-yl)pentan-1-amine
PubChem CID115901432
Molecular FormulaC12H27NO2S
Molecular Weight249.42 g/mol
Exact Mass249.18
IUPAC Name2,2,4-trimethyl-N-(1-methylsulfonylpropan-2-yl)pentan-1-amine
SMILESCC(C)CC(C)(C)CNC(C)CS(C)(=O)=O
InChIInChI=1S/C12H27NO2S/c1-10(2)7-12(4,5)9-13-11(3)8-16(6,14)15/h10-11,13H,7-9H2,1-6H3
InChIKeyHMJGPBVYBCMTTL-UHFFFAOYSA-N
XLogP2.08
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 ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-methyl-1-(1-methylsulfonylpropan-2-ylamino)propan-2-yl]methanesulfonamide
CID 64630784
2,3-dimethyl-1-(1-methylsulfonylpropan-2-ylamino)pentan-2-ol
CID 115901030
N'-tert-butyl-N-(1-methylsulfonylpropan-2-yl)ethane-1,2-diamine
CID 107445725
2-ethyl-2-methylsulfanyl-N-(1-methylsulfonylpropan-2-yl)butan-1-amine
CID 115901167
N-(4-methoxybutan-2-yl)-2,2,4-trimethylpentan-1-amine
CID 115892877
N-(1-methylsulfonylpropan-2-yl)heptan-1-amine
CID 64629373
2,3-dimethyl-N-(1-methylsulfonylpropan-2-yl)butan-1-amine
CID 64628962
N-(2,2-difluoroethyl)-1-methylsulfonylpropan-2-amine
CID 64629394
N-(1-methylsulfonylpropan-2-yl)but-2-yn-1-amine
CID 64629603
1,1,1-trifluoro-3-(1-methylsulfonylpropan-2-ylamino)propan-2-ol
CID 64642223
N-(1-methylsulfonylpropan-2-yl)hydroxylamine
CID 82686077
4-methyl-N-(2-methyl-2-methylsulfonylpropyl)pentan-2-amine
CID 79551975

Frequently Asked Questions

What is the IUPAC name of 2,2,4-trimethyl-N-(1-methylsulfonylpropan-2-yl)pentan-1-amine?
The IUPAC name of 2,2,4-trimethyl-N-(1-methylsulfonylpropan-2-yl)pentan-1-amine (CID 115901432) is 2,2,4-trimethyl-N-(1-methylsulfonylpropan-2-yl)pentan-1-amine.
What is the SMILES notation for 2,2,4-trimethyl-N-(1-methylsulfonylpropan-2-yl)pentan-1-amine?
The canonical SMILES for 2,2,4-trimethyl-N-(1-methylsulfonylpropan-2-yl)pentan-1-amine is CC(C)CC(C)(C)CNC(C)CS(C)(=O)=O.
What is the InChIKey of 2,2,4-trimethyl-N-(1-methylsulfonylpropan-2-yl)pentan-1-amine?
The InChIKey is HMJGPBVYBCMTTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27NO2S/c1-10(2)7-12(4,5)9-13-11(3)8-16(6,14)15/h10-11,13H,7-9H2,1-6H3.
What are the key properties of 2,2,4-trimethyl-N-(1-methylsulfonylpropan-2-yl)pentan-1-amine?
2,2,4-trimethyl-N-(1-methylsulfonylpropan-2-yl)pentan-1-amine has a molecular weight of 249.42 g/mol, XLogP of 2.08, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4-trimethyl-N-(1-methylsulfonylpropan-2-yl)pentan-1-amine is sourced from PubChem (CID 115901432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).