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

C15H26N2O2S — CID 106725915

IUPAC4-[[propan-2-yl(2-propan-2-ylsulfonylethyl)amino]methyl]aniline
SMILESCC(C)N(CCS(=O)(=O)C(C)C)Cc1ccc(N)cc1
InChIInChI=1S/C15H26N2O2S/c1-12(2)17(9-10-20(18,19)13(3)4)11-14-5-7-15(16)8-6-14/h5-8,12-13H,9-11,16H2,1-4H3
InChIKeyDRYWJIOSIIHWDQ-UHFFFAOYSA-N
MW298.45 g/mol
LogP2.30
Rot. Bonds7

About 4-[[propan-2-yl(2-propan-2-ylsulfonylethyl)amino]methyl]aniline

4-[[propan-2-yl(2-propan-2-ylsulfonylethyl)amino]methyl]aniline (PubChem CID 106725915) has the molecular formula C15H26N2O2S and a molecular weight of 298.45 g/mol. Its IUPAC name is 4-[[propan-2-yl(2-propan-2-ylsulfonylethyl)amino]methyl]aniline.

Molecular Properties

Compound Name4-[[propan-2-yl(2-propan-2-ylsulfonylethyl)amino]methyl]aniline
PubChem CID106725915
Molecular FormulaC15H26N2O2S
Molecular Weight298.45 g/mol
Exact Mass298.17
IUPAC Name4-[[propan-2-yl(2-propan-2-ylsulfonylethyl)amino]methyl]aniline
SMILESCC(C)N(CCS(=O)(=O)C(C)C)Cc1ccc(N)cc1
InChIInChI=1S/C15H26N2O2S/c1-12(2)17(9-10-20(18,19)13(3)4)11-14-5-7-15(16)8-6-14/h5-8,12-13H,9-11,16H2,1-4H3
InChIKeyDRYWJIOSIIHWDQ-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': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-[[propan-2-yl(2-propan-2-ylsulfonylethyl)amino]methyl]aniline
CID 106725918
4-[[ethyl(2-propan-2-ylsulfonylethyl)amino]methyl]aniline
CID 106725897
4-[[2-tert-butylsulfonylethyl(propan-2-yl)amino]methyl]aniline
CID 106725914
4-[[(4-aminophenyl)methyl-propan-2-ylamino]methyl]aniline
CID 59540436
4-[[2,2-difluoroethyl(propan-2-yl)amino]methyl]aniline
CID 60921385
4-[[(3-methoxy-3-methylbutyl)-propan-2-ylamino]methyl]aniline
CID 103034089
2-[2-[(4-aminophenyl)methyl-propan-2-ylamino]ethoxy]ethanol
CID 61071266
4-[[methyl(2-methylsulfonylethyl)amino]methyl]aniline
CID 60917459
2-[(4-aminophenyl)methyl-propan-2-ylamino]-N-(2-methylpropyl)acetamide
CID 43460081
N-[(4-aminophenyl)methyl]-N-propan-2-ylethanesulfonamide
CID 43460051
4-[[propan-2-yl-[3-(2,2,2-trifluoroethoxy)propyl]amino]methyl]aniline
CID 61491169
4-(2-propan-2-ylsulfonylethylsulfanyl)aniline
CID 106725571

Frequently Asked Questions

What is the IUPAC name of 4-[[propan-2-yl(2-propan-2-ylsulfonylethyl)amino]methyl]aniline?
The IUPAC name of 4-[[propan-2-yl(2-propan-2-ylsulfonylethyl)amino]methyl]aniline (CID 106725915) is 4-[[propan-2-yl(2-propan-2-ylsulfonylethyl)amino]methyl]aniline.
What is the SMILES notation for 4-[[propan-2-yl(2-propan-2-ylsulfonylethyl)amino]methyl]aniline?
The canonical SMILES for 4-[[propan-2-yl(2-propan-2-ylsulfonylethyl)amino]methyl]aniline is CC(C)N(CCS(=O)(=O)C(C)C)Cc1ccc(N)cc1.
What is the InChIKey of 4-[[propan-2-yl(2-propan-2-ylsulfonylethyl)amino]methyl]aniline?
The InChIKey is DRYWJIOSIIHWDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O2S/c1-12(2)17(9-10-20(18,19)13(3)4)11-14-5-7-15(16)8-6-14/h5-8,12-13H,9-11,16H2,1-4H3.
What are the key properties of 4-[[propan-2-yl(2-propan-2-ylsulfonylethyl)amino]methyl]aniline?
4-[[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 4-[[propan-2-yl(2-propan-2-ylsulfonylethyl)amino]methyl]aniline is sourced from PubChem (CID 106725915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).