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

C16H28N2O2S — CID 79843640

IUPACN,2-dimethyl-4-[(2-methylpropylamino)methyl]-N-(2-methylsulfonylethyl)aniline
SMILESCc1cc(CNCC(C)C)ccc1N(C)CCS(C)(=O)=O
InChIInChI=1S/C16H28N2O2S/c1-13(2)11-17-12-15-6-7-16(14(3)10-15)18(4)8-9-21(5,19)20/h6-7,10,13,17H,8-9,11-12H2,1-5H3
InChIKeyHILRZIWECYPZJU-UHFFFAOYSA-N
MW312.48 g/mol
LogP2.22
Rot. Bonds8

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

N,2-dimethyl-4-[(2-methylpropylamino)methyl]-N-(2-methylsulfonylethyl)aniline (PubChem CID 79843640) has the molecular formula C16H28N2O2S and a molecular weight of 312.48 g/mol. Its IUPAC name is N,2-dimethyl-4-[(2-methylpropylamino)methyl]-N-(2-methylsulfonylethyl)aniline.

Molecular Properties

Compound NameN,2-dimethyl-4-[(2-methylpropylamino)methyl]-N-(2-methylsulfonylethyl)aniline
PubChem CID79843640
Molecular FormulaC16H28N2O2S
Molecular Weight312.48 g/mol
Exact Mass312.19
IUPAC NameN,2-dimethyl-4-[(2-methylpropylamino)methyl]-N-(2-methylsulfonylethyl)aniline
SMILESCc1cc(CNCC(C)C)ccc1N(C)CCS(C)(=O)=O
InChIInChI=1S/C16H28N2O2S/c1-13(2)11-17-12-15-6-7-16(14(3)10-15)18(4)8-9-21(5,19)20/h6-7,10,13,17H,8-9,11-12H2,1-5H3
InChIKeyHILRZIWECYPZJU-UHFFFAOYSA-N
XLogP2.22
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.48
LogP ≤ 52.22
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

N,N,N'-trimethyl-N'-[2-methyl-4-[(2-methylpropylamino)methyl]phenyl]propane-1,3-diamine
CID 63699204
N,2-dimethyl-4-[(2-methylpropylamino)methyl]-N-pentylaniline
CID 63553375
4-[(tert-butylamino)methyl]-N,2-dimethyl-N-(2-methylsulfonylethyl)aniline
CID 79843635
N,2-dimethyl-N-(2-methylbutyl)-4-[(2-methylpropylamino)methyl]aniline
CID 63551714
N,2-dimethyl-4-[(2-methylpropylamino)methyl]-N-(1,3-thiazol-4-ylmethyl)aniline
CID 63069776
N,2-dimethyl-4-[(2-methylpropylamino)methyl]-N-(oxolan-2-ylmethyl)aniline
CID 63060808
2-methyl-N-[[5-[[methyl(2-methylsulfonylethyl)amino]methyl]furan-2-yl]methyl]propan-1-amine
CID 79858301
2-methoxy-N,N-dimethyl-4-[(2-methylpropylamino)methyl]aniline
CID 84754564
4-[(tert-butylamino)methyl]-N,2-dimethyl-N-(3-methylbutyl)aniline
CID 63550606
N-[(4-bromo-3-methylphenyl)methyl]-2-methylpropan-1-amine
CID 66472971
N-ethyl-2-fluoro-N-methyl-4-[(2-methylpropylamino)methyl]aniline
CID 63060723
3-fluoro-N-methyl-4-[(2-methylpropylamino)methyl]-N-(2-methylsulfonylethyl)pyridin-2-amine
CID 105390125

Frequently Asked Questions

What is the IUPAC name of N,2-dimethyl-4-[(2-methylpropylamino)methyl]-N-(2-methylsulfonylethyl)aniline?
The IUPAC name of N,2-dimethyl-4-[(2-methylpropylamino)methyl]-N-(2-methylsulfonylethyl)aniline (CID 79843640) is N,2-dimethyl-4-[(2-methylpropylamino)methyl]-N-(2-methylsulfonylethyl)aniline.
What is the SMILES notation for N,2-dimethyl-4-[(2-methylpropylamino)methyl]-N-(2-methylsulfonylethyl)aniline?
The canonical SMILES for N,2-dimethyl-4-[(2-methylpropylamino)methyl]-N-(2-methylsulfonylethyl)aniline is Cc1cc(CNCC(C)C)ccc1N(C)CCS(C)(=O)=O.
What is the InChIKey of N,2-dimethyl-4-[(2-methylpropylamino)methyl]-N-(2-methylsulfonylethyl)aniline?
The InChIKey is HILRZIWECYPZJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O2S/c1-13(2)11-17-12-15-6-7-16(14(3)10-15)18(4)8-9-21(5,19)20/h6-7,10,13,17H,8-9,11-12H2,1-5H3.
What are the key properties of N,2-dimethyl-4-[(2-methylpropylamino)methyl]-N-(2-methylsulfonylethyl)aniline?
N,2-dimethyl-4-[(2-methylpropylamino)methyl]-N-(2-methylsulfonylethyl)aniline has a molecular weight of 312.48 g/mol, XLogP of 2.22, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,2-dimethyl-4-[(2-methylpropylamino)methyl]-N-(2-methylsulfonylethyl)aniline is sourced from PubChem (CID 79843640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).