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

C16H28N2O2S — CID 106725914

IUPAC4-[[2-tert-butylsulfonylethyl(propan-2-yl)amino]methyl]aniline
SMILESCC(C)N(CCS(=O)(=O)C(C)(C)C)Cc1ccc(N)cc1
InChIInChI=1S/C16H28N2O2S/c1-13(2)18(10-11-21(19,20)16(3,4)5)12-14-6-8-15(17)9-7-14/h6-9,13H,10-12,17H2,1-5H3
InChIKeySHSBBILQEXYLSA-UHFFFAOYSA-N
MW312.48 g/mol
LogP2.69
Rot. Bonds6

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

4-[[2-tert-butylsulfonylethyl(propan-2-yl)amino]methyl]aniline (PubChem CID 106725914) has the molecular formula C16H28N2O2S and a molecular weight of 312.48 g/mol. Its IUPAC name is 4-[[2-tert-butylsulfonylethyl(propan-2-yl)amino]methyl]aniline.

Molecular Properties

Compound Name4-[[2-tert-butylsulfonylethyl(propan-2-yl)amino]methyl]aniline
PubChem CID106725914
Molecular FormulaC16H28N2O2S
Molecular Weight312.48 g/mol
Exact Mass312.19
IUPAC Name4-[[2-tert-butylsulfonylethyl(propan-2-yl)amino]methyl]aniline
SMILESCC(C)N(CCS(=O)(=O)C(C)(C)C)Cc1ccc(N)cc1
InChIInChI=1S/C16H28N2O2S/c1-13(2)18(10-11-21(19,20)16(3,4)5)12-14-6-8-15(17)9-7-14/h6-9,13H,10-12,17H2,1-5H3
InChIKeySHSBBILQEXYLSA-UHFFFAOYSA-N
XLogP2.69
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.48
LogP ≤ 52.69
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

4-[[propan-2-yl(2-propan-2-ylsulfonylethyl)amino]methyl]aniline
CID 106725915
4-[[(4-aminophenyl)methyl-propan-2-ylamino]methyl]aniline
CID 59540436
4-[[(3-methoxy-3-methylbutyl)-propan-2-ylamino]methyl]aniline
CID 103034089
4-[[2,2-difluoroethyl(propan-2-yl)amino]methyl]aniline
CID 60921385
2-[2-[(4-aminophenyl)methyl-propan-2-ylamino]ethoxy]ethanol
CID 61071266
4-[[propan-2-yl-[3-(2,2,2-trifluoroethoxy)propyl]amino]methyl]aniline
CID 61491169
4-[[methyl(2-methylsulfonylethyl)amino]methyl]aniline
CID 60917459
2-[(4-aminophenyl)methyl-propan-2-ylamino]-N-(2-methylpropyl)acetamide
CID 43460081
3-[[propan-2-yl(2-propan-2-ylsulfonylethyl)amino]methyl]aniline
CID 106725918
4-[[2-tert-butylsulfonylethyl(methyl)amino]methyl]benzoic acid
CID 106727455
N-[(4-aminophenyl)methyl]-N-propan-2-ylethanesulfonamide
CID 43460051
3-bromo-N-(2-tert-butylsulfonylethyl)-N-propan-2-ylpropan-1-amine
CID 106731187

Frequently Asked Questions

What is the IUPAC name of 4-[[2-tert-butylsulfonylethyl(propan-2-yl)amino]methyl]aniline?
The IUPAC name of 4-[[2-tert-butylsulfonylethyl(propan-2-yl)amino]methyl]aniline (CID 106725914) is 4-[[2-tert-butylsulfonylethyl(propan-2-yl)amino]methyl]aniline.
What is the SMILES notation for 4-[[2-tert-butylsulfonylethyl(propan-2-yl)amino]methyl]aniline?
The canonical SMILES for 4-[[2-tert-butylsulfonylethyl(propan-2-yl)amino]methyl]aniline is CC(C)N(CCS(=O)(=O)C(C)(C)C)Cc1ccc(N)cc1.
What is the InChIKey of 4-[[2-tert-butylsulfonylethyl(propan-2-yl)amino]methyl]aniline?
The InChIKey is SHSBBILQEXYLSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O2S/c1-13(2)18(10-11-21(19,20)16(3,4)5)12-14-6-8-15(17)9-7-14/h6-9,13H,10-12,17H2,1-5H3.
What are the key properties of 4-[[2-tert-butylsulfonylethyl(propan-2-yl)amino]methyl]aniline?
4-[[2-tert-butylsulfonylethyl(propan-2-yl)amino]methyl]aniline has a molecular weight of 312.48 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-tert-butylsulfonylethyl(propan-2-yl)amino]methyl]aniline is sourced from PubChem (CID 106725914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).