4-[(tert-butylamino)methyl]-N,2-dimethyl-N-(2-methylsulfonylethyl)aniline

C16H28N2O2S — CID 79843635

IUPAC4-[(tert-butylamino)methyl]-N,2-dimethyl-N-(2-methylsulfonylethyl)aniline
SMILESCc1cc(CNC(C)(C)C)ccc1N(C)CCS(C)(=O)=O
InChIInChI=1S/C16H28N2O2S/c1-13-11-14(12-17-16(2,3)4)7-8-15(13)18(5)9-10-21(6,19)20/h7-8,11,17H,9-10,12H2,1-6H3
InChIKeyPOSPKFCVJPYDKK-UHFFFAOYSA-N
MW312.48 g/mol
LogP2.36
Rot. Bonds6

About 4-[(tert-butylamino)methyl]-N,2-dimethyl-N-(2-methylsulfonylethyl)aniline

4-[(tert-butylamino)methyl]-N,2-dimethyl-N-(2-methylsulfonylethyl)aniline (PubChem CID 79843635) has the molecular formula C16H28N2O2S and a molecular weight of 312.48 g/mol. Its IUPAC name is 4-[(tert-butylamino)methyl]-N,2-dimethyl-N-(2-methylsulfonylethyl)aniline.

Molecular Properties

Compound Name4-[(tert-butylamino)methyl]-N,2-dimethyl-N-(2-methylsulfonylethyl)aniline
PubChem CID79843635
Molecular FormulaC16H28N2O2S
Molecular Weight312.48 g/mol
Exact Mass312.19
IUPAC Name4-[(tert-butylamino)methyl]-N,2-dimethyl-N-(2-methylsulfonylethyl)aniline
SMILESCc1cc(CNC(C)(C)C)ccc1N(C)CCS(C)(=O)=O
InChIInChI=1S/C16H28N2O2S/c1-13-11-14(12-17-16(2,3)4)7-8-15(13)18(5)9-10-21(6,19)20/h7-8,11,17H,9-10,12H2,1-6H3
InChIKeyPOSPKFCVJPYDKK-UHFFFAOYSA-N
XLogP2.36
TPSA49.41 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 ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

4-[(tert-butylamino)methyl]-N,2-dimethyl-N-propylaniline
CID 62120667
4-[(tert-butylamino)methyl]-N,2-dimethyl-N-(3-methylbutyl)aniline
CID 63550606
N,2-dimethyl-4-[(2-methylpropylamino)methyl]-N-(2-methylsulfonylethyl)aniline
CID 79843640
4-[(tert-butylamino)methyl]-N-(furan-3-ylmethyl)-N,2-dimethylaniline
CID 62121037
4-[(tert-butylamino)methyl]-N,2-dimethyl-N-pentan-2-ylaniline
CID 63550593
2-[4-[(tert-butylamino)methyl]-N-ethyl-2-methylanilino]-N-methylacetamide
CID 62120854
N'-[4-[(tert-butylamino)methyl]-2-fluorophenyl]-N,N,N'-trimethylethane-1,2-diamine
CID 63700770
N-butyl-4-[(tert-butylamino)methyl]-2-fluoro-N-methylaniline
CID 63061057
N-butyl-4-[(tert-butylamino)methyl]-2-chloro-N-methylaniline
CID 81149131
4-[(tert-butylamino)methyl]-N-ethyl-2-methyl-N-(2,2,2-trifluoroethyl)aniline
CID 62123132
N'-[4-[(tert-butylamino)methyl]-2-fluorophenyl]-N,N,N'-trimethylpropane-1,3-diamine
CID 63699739
4-[(tert-butylamino)methyl]-N-(cyclopropylmethyl)-2-methyl-N-propylaniline
CID 63550613

Frequently Asked Questions

What is the IUPAC name of 4-[(tert-butylamino)methyl]-N,2-dimethyl-N-(2-methylsulfonylethyl)aniline?
The IUPAC name of 4-[(tert-butylamino)methyl]-N,2-dimethyl-N-(2-methylsulfonylethyl)aniline (CID 79843635) is 4-[(tert-butylamino)methyl]-N,2-dimethyl-N-(2-methylsulfonylethyl)aniline.
What is the SMILES notation for 4-[(tert-butylamino)methyl]-N,2-dimethyl-N-(2-methylsulfonylethyl)aniline?
The canonical SMILES for 4-[(tert-butylamino)methyl]-N,2-dimethyl-N-(2-methylsulfonylethyl)aniline is Cc1cc(CNC(C)(C)C)ccc1N(C)CCS(C)(=O)=O.
What is the InChIKey of 4-[(tert-butylamino)methyl]-N,2-dimethyl-N-(2-methylsulfonylethyl)aniline?
The InChIKey is POSPKFCVJPYDKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O2S/c1-13-11-14(12-17-16(2,3)4)7-8-15(13)18(5)9-10-21(6,19)20/h7-8,11,17H,9-10,12H2,1-6H3.
What are the key properties of 4-[(tert-butylamino)methyl]-N,2-dimethyl-N-(2-methylsulfonylethyl)aniline?
4-[(tert-butylamino)methyl]-N,2-dimethyl-N-(2-methylsulfonylethyl)aniline has a molecular weight of 312.48 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(tert-butylamino)methyl]-N,2-dimethyl-N-(2-methylsulfonylethyl)aniline is sourced from PubChem (CID 79843635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).