N,3,3-trimethyl-1-(2-propylsulfonylphenyl)butan-2-amine

C16H27NO2S — CID 63198050

IUPACN,3,3-trimethyl-1-(2-propylsulfonylphenyl)butan-2-amine
SMILESCCCS(=O)(=O)c1ccccc1CC(NC)C(C)(C)C
InChIInChI=1S/C16H27NO2S/c1-6-11-20(18,19)14-10-8-7-9-13(14)12-15(17-5)16(2,3)4/h7-10,15,17H,6,11-12H2,1-5H3
InChIKeyPNFSSXUBRXBQRI-UHFFFAOYSA-N
MW297.46 g/mol
LogP3.05
Rot. Bonds6

About N,3,3-trimethyl-1-(2-propylsulfonylphenyl)butan-2-amine

N,3,3-trimethyl-1-(2-propylsulfonylphenyl)butan-2-amine (PubChem CID 63198050) has the molecular formula C16H27NO2S and a molecular weight of 297.46 g/mol. Its IUPAC name is N,3,3-trimethyl-1-(2-propylsulfonylphenyl)butan-2-amine.

Molecular Properties

Compound NameN,3,3-trimethyl-1-(2-propylsulfonylphenyl)butan-2-amine
PubChem CID63198050
Molecular FormulaC16H27NO2S
Molecular Weight297.46 g/mol
Exact Mass297.18
IUPAC NameN,3,3-trimethyl-1-(2-propylsulfonylphenyl)butan-2-amine
SMILESCCCS(=O)(=O)c1ccccc1CC(NC)C(C)(C)C
InChIInChI=1S/C16H27NO2S/c1-6-11-20(18,19)14-10-8-7-9-13(14)12-15(17-5)16(2,3)4/h7-10,15,17H,6,11-12H2,1-5H3
InChIKeyPNFSSXUBRXBQRI-UHFFFAOYSA-N
XLogP3.05
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.46
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-methyl-1-(2-propylsulfonylphenyl)propan-2-amine
CID 63199727
N-methyl-1-(2-propylsulfonylphenyl)pentan-2-amine
CID 63199979
1-[2-(difluoromethylsulfonyl)phenyl]-N,3,3-trimethylbutan-2-amine
CID 63198608
N,3,3-trimethyl-1-[2-(trifluoromethylsulfonyl)phenyl]butan-2-amine
CID 63198423
N-ethyl-1-(2-propylsulfonylphenyl)pentan-2-amine
CID 63198549
1-(2-ethylsulfonylphenyl)-N-methylpropan-2-amine
CID 63199723
1-(2-propylsulfonylphenyl)butan-2-one
CID 63199177
(2-propylsulfonylphenyl)methanamine;hydrochloride
CID 68816477
2-[2-(ethylamino)-3,3-dimethylbutyl]benzenesulfonamide
CID 63198012
N-ethyl-2-propylsulfonylaniline
CID 43453634
1-methyl-3-(2-propylsulfonylphenyl)urea
CID 117061578
1-bromo-2-propylsulfonylbenzene
CID 54596100

Frequently Asked Questions

What is the IUPAC name of N,3,3-trimethyl-1-(2-propylsulfonylphenyl)butan-2-amine?
The IUPAC name of N,3,3-trimethyl-1-(2-propylsulfonylphenyl)butan-2-amine (CID 63198050) is N,3,3-trimethyl-1-(2-propylsulfonylphenyl)butan-2-amine.
What is the SMILES notation for N,3,3-trimethyl-1-(2-propylsulfonylphenyl)butan-2-amine?
The canonical SMILES for N,3,3-trimethyl-1-(2-propylsulfonylphenyl)butan-2-amine is CCCS(=O)(=O)c1ccccc1CC(NC)C(C)(C)C.
What is the InChIKey of N,3,3-trimethyl-1-(2-propylsulfonylphenyl)butan-2-amine?
The InChIKey is PNFSSXUBRXBQRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO2S/c1-6-11-20(18,19)14-10-8-7-9-13(14)12-15(17-5)16(2,3)4/h7-10,15,17H,6,11-12H2,1-5H3.
What are the key properties of N,3,3-trimethyl-1-(2-propylsulfonylphenyl)butan-2-amine?
N,3,3-trimethyl-1-(2-propylsulfonylphenyl)butan-2-amine has a molecular weight of 297.46 g/mol, XLogP of 3.05, 6 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-(2-propylsulfonylphenyl)butan-2-amine is sourced from PubChem (CID 63198050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).