N-benzyl-N-methyl-3-methylsulfonylbutan-2-amine

C13H21NO2S — CID 56789869

IUPACN-benzyl-N-methyl-3-methylsulfonylbutan-2-amine
SMILESCC(C(C)S(C)(=O)=O)N(C)Cc1ccccc1
InChIInChI=1S/C13H21NO2S/c1-11(12(2)17(4,15)16)14(3)10-13-8-6-5-7-9-13/h5-9,11-12H,10H2,1-4H3
InChIKeyZPTDIZHNBVVOEQ-UHFFFAOYSA-N
MW255.38 g/mol
LogP1.94
Rot. Bonds5

About N-benzyl-N-methyl-3-methylsulfonylbutan-2-amine

N-benzyl-N-methyl-3-methylsulfonylbutan-2-amine (PubChem CID 56789869) has the molecular formula C13H21NO2S and a molecular weight of 255.38 g/mol. Its IUPAC name is N-benzyl-N-methyl-3-methylsulfonylbutan-2-amine.

Molecular Properties

Compound NameN-benzyl-N-methyl-3-methylsulfonylbutan-2-amine
PubChem CID56789869
Molecular FormulaC13H21NO2S
Molecular Weight255.38 g/mol
Exact Mass255.13
IUPAC NameN-benzyl-N-methyl-3-methylsulfonylbutan-2-amine
SMILESCC(C(C)S(C)(=O)=O)N(C)Cc1ccccc1
InChIInChI=1S/C13H21NO2S/c1-11(12(2)17(4,15)16)14(3)10-13-8-6-5-7-9-13/h5-9,11-12H,10H2,1-4H3
InChIKeyZPTDIZHNBVVOEQ-UHFFFAOYSA-N
XLogP1.94
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.38
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-methyl-3-methylsulfonyl-N-(pyridin-2-ylmethyl)butan-2-amine
CID 56790019
N-methyl-4-[[methyl-[(2R,3S)-3-methylsulfonylbutan-2-yl]amino]methyl]benzamide
CID 95625981
N-benzyl-N-methylbutan-2-amine
CID 15496809
ethyl 3-[benzyl(methyl)amino]-2-methylbutanoate
CID 162687102
(1S)-N-benzyl-N-methyl-1-phenylethanamine
CID 122522292
N-benzyl-N-methyl-1-phenylpropan-2-amine
CID 2341
[2-(dimethylsulfamoylamino)propyl-propan-2-ylamino]methylbenzene
CID 110284657
N-methyl-N-(methylsulfonimidoyl)-1-phenylmethanamine
CID 148954390
N-benzyl-N-propan-2-ylacetamide
CID 23534449
(2R)-N-benzyl-N-methyl-1-[(S)-methylsulfinyl]propan-2-amine
CID 124594306
4-methylsulfonyl-1-phenylpentan-3-amine
CID 115794244
N-benzyl-2-methyl-N-methylsulfonylpropanamide
CID 124927817

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-methyl-3-methylsulfonylbutan-2-amine?
The IUPAC name of N-benzyl-N-methyl-3-methylsulfonylbutan-2-amine (CID 56789869) is N-benzyl-N-methyl-3-methylsulfonylbutan-2-amine.
What is the SMILES notation for N-benzyl-N-methyl-3-methylsulfonylbutan-2-amine?
The canonical SMILES for N-benzyl-N-methyl-3-methylsulfonylbutan-2-amine is CC(C(C)S(C)(=O)=O)N(C)Cc1ccccc1.
What is the InChIKey of N-benzyl-N-methyl-3-methylsulfonylbutan-2-amine?
The InChIKey is ZPTDIZHNBVVOEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2S/c1-11(12(2)17(4,15)16)14(3)10-13-8-6-5-7-9-13/h5-9,11-12H,10H2,1-4H3.
What are the key properties of N-benzyl-N-methyl-3-methylsulfonylbutan-2-amine?
N-benzyl-N-methyl-3-methylsulfonylbutan-2-amine has a molecular weight of 255.38 g/mol, XLogP of 1.94, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-methyl-3-methylsulfonylbutan-2-amine is sourced from PubChem (CID 56789869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).