3-[[propan-2-yl(2-propan-2-ylsulfonylethyl)amino]methyl]aniline

C15H26N2O2S — CID 106725918

IUPAC3-[[propan-2-yl(2-propan-2-ylsulfonylethyl)amino]methyl]aniline
SMILESCC(C)N(CCS(=O)(=O)C(C)C)Cc1cccc(N)c1
InChIInChI=1S/C15H26N2O2S/c1-12(2)17(8-9-20(18,19)13(3)4)11-14-6-5-7-15(16)10-14/h5-7,10,12-13H,8-9,11,16H2,1-4H3
InChIKeyBUQHTXYLPUNYRN-UHFFFAOYSA-N
MW298.45 g/mol
LogP2.30
Rot. Bonds7

About 3-[[propan-2-yl(2-propan-2-ylsulfonylethyl)amino]methyl]aniline

3-[[propan-2-yl(2-propan-2-ylsulfonylethyl)amino]methyl]aniline (PubChem CID 106725918) has the molecular formula C15H26N2O2S and a molecular weight of 298.45 g/mol. Its IUPAC name is 3-[[propan-2-yl(2-propan-2-ylsulfonylethyl)amino]methyl]aniline.

Molecular Properties

Compound Name3-[[propan-2-yl(2-propan-2-ylsulfonylethyl)amino]methyl]aniline
PubChem CID106725918
Molecular FormulaC15H26N2O2S
Molecular Weight298.45 g/mol
Exact Mass298.17
IUPAC Name3-[[propan-2-yl(2-propan-2-ylsulfonylethyl)amino]methyl]aniline
SMILESCC(C)N(CCS(=O)(=O)C(C)C)Cc1cccc(N)c1
InChIInChI=1S/C15H26N2O2S/c1-12(2)17(8-9-20(18,19)13(3)4)11-14-6-5-7-15(16)10-14/h5-7,10,12-13H,8-9,11,16H2,1-4H3
InChIKeyBUQHTXYLPUNYRN-UHFFFAOYSA-N
XLogP2.30
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.45
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[propan-2-yl(2-propan-2-ylsulfonylethyl)amino]methyl]aniline
CID 106725915
N'-[(3-aminophenyl)methyl]-N,N-dimethyl-N'-propan-2-ylethane-1,2-diamine
CID 43460249
3-[[3-fluoropropyl(propan-2-yl)amino]methyl]aniline
CID 81105778
3-[[(4-bromophenyl)methyl-propan-2-ylamino]methyl]aniline
CID 43460270
3-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]aniline
CID 43384051
3-[[(3-aminophenyl)methyl-propan-2-ylamino]methyl]benzonitrile
CID 43460263
1-[2-[(3-aminophenyl)methyl-propan-2-ylamino]ethyl]imidazolidin-2-one
CID 43460290
5-[(3-aminophenyl)methyl-propan-2-ylamino]-2,2-dimethylpentanenitrile
CID 65255927
N-[(3-aminophenyl)methyl]-2-methyl-N-propan-2-ylpropane-2-sulfonamide
CID 55233408
2-[(3-aminophenyl)methyl-propan-2-ylamino]-N-tert-butylacetamide
CID 43460254
3-[[(5-methyl-3-pyridinyl)methyl-propan-2-ylamino]methyl]aniline
CID 102881505
3-[[(2,5-dichlorophenyl)methyl-propan-2-ylamino]methyl]aniline
CID 65317778

Frequently Asked Questions

What is the IUPAC name of 3-[[propan-2-yl(2-propan-2-ylsulfonylethyl)amino]methyl]aniline?
The IUPAC name of 3-[[propan-2-yl(2-propan-2-ylsulfonylethyl)amino]methyl]aniline (CID 106725918) is 3-[[propan-2-yl(2-propan-2-ylsulfonylethyl)amino]methyl]aniline.
What is the SMILES notation for 3-[[propan-2-yl(2-propan-2-ylsulfonylethyl)amino]methyl]aniline?
The canonical SMILES for 3-[[propan-2-yl(2-propan-2-ylsulfonylethyl)amino]methyl]aniline is CC(C)N(CCS(=O)(=O)C(C)C)Cc1cccc(N)c1.
What is the InChIKey of 3-[[propan-2-yl(2-propan-2-ylsulfonylethyl)amino]methyl]aniline?
The InChIKey is BUQHTXYLPUNYRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O2S/c1-12(2)17(8-9-20(18,19)13(3)4)11-14-6-5-7-15(16)10-14/h5-7,10,12-13H,8-9,11,16H2,1-4H3.
What are the key properties of 3-[[propan-2-yl(2-propan-2-ylsulfonylethyl)amino]methyl]aniline?
3-[[propan-2-yl(2-propan-2-ylsulfonylethyl)amino]methyl]aniline has a molecular weight of 298.45 g/mol, XLogP of 2.30, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[propan-2-yl(2-propan-2-ylsulfonylethyl)amino]methyl]aniline is sourced from PubChem (CID 106725918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).