4-[(2-methoxyethylamino)methyl]-N,3-dimethyl-N-(2-methylsulfonylethyl)aniline

C15H26N2O3S — CID 79843642

IUPAC4-[(2-methoxyethylamino)methyl]-N,3-dimethyl-N-(2-methylsulfonylethyl)aniline
SMILESCOCCNCc1ccc(N(C)CCS(C)(=O)=O)cc1C
InChIInChI=1S/C15H26N2O3S/c1-13-11-15(17(2)8-10-21(4,18)19)6-5-14(13)12-16-7-9-20-3/h5-6,11,16H,7-10,12H2,1-4H3
InChIKeyYAAWSHQXVKOUSC-UHFFFAOYSA-N
MW314.45 g/mol
LogP1.21
Rot. Bonds9

About 4-[(2-methoxyethylamino)methyl]-N,3-dimethyl-N-(2-methylsulfonylethyl)aniline

4-[(2-methoxyethylamino)methyl]-N,3-dimethyl-N-(2-methylsulfonylethyl)aniline (PubChem CID 79843642) has the molecular formula C15H26N2O3S and a molecular weight of 314.45 g/mol. Its IUPAC name is 4-[(2-methoxyethylamino)methyl]-N,3-dimethyl-N-(2-methylsulfonylethyl)aniline.

Molecular Properties

Compound Name4-[(2-methoxyethylamino)methyl]-N,3-dimethyl-N-(2-methylsulfonylethyl)aniline
PubChem CID79843642
Molecular FormulaC15H26N2O3S
Molecular Weight314.45 g/mol
Exact Mass314.17
IUPAC Name4-[(2-methoxyethylamino)methyl]-N,3-dimethyl-N-(2-methylsulfonylethyl)aniline
SMILESCOCCNCc1ccc(N(C)CCS(C)(=O)=O)cc1C
InChIInChI=1S/C15H26N2O3S/c1-13-11-15(17(2)8-10-21(4,18)19)6-5-14(13)12-16-7-9-20-3/h5-6,11,16H,7-10,12H2,1-4H3
InChIKeyYAAWSHQXVKOUSC-UHFFFAOYSA-N
XLogP1.21
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-butyl-4-[(2-methoxyethylamino)methyl]-N,3-dimethylaniline
CID 63060156
2-[4-[(2-methoxyethylamino)methyl]-N,3-dimethylanilino]-N-methylacetamide
CID 63058604
2-methoxy-N-[[2-methyl-4-(2-methylsulfonylethylsulfanyl)phenyl]methyl]ethanamine
CID 63806393
N-butyl-N-ethyl-4-[(2-methoxyethylamino)methyl]-3-methylaniline
CID 63058733
4-[(2-methoxyethylamino)methyl]-N,3-dimethyl-N-(oxolan-2-ylmethyl)aniline
CID 63060974
2-[4-[(2-methoxyethylamino)methyl]-3-methyl-N-propan-2-ylanilino]acetamide
CID 63072063
2-methyl-4-[methyl(2-methylsulfonylethyl)amino]benzoic acid
CID 79850557
N-[4-[(2-methoxyethylamino)methyl]-3-methylphenyl]-N,2-dimethyloxolan-3-amine
CID 82731104
2-methyl-4-[methyl(2-methylsulfonylethyl)amino]benzonitrile
CID 81282010
N'-[4-[(2-methoxyethylamino)methyl]phenyl]-N,N,N'-trimethylpropane-1,3-diamine
CID 63698869
4-(2-aminoethyl)-N-(3-methoxypropyl)-N,3-dimethylaniline
CID 63783455
N,3-dimethyl-4-(propylaminomethyl)-N-(2-thiophen-2-ylethyl)aniline
CID 79488923

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methoxyethylamino)methyl]-N,3-dimethyl-N-(2-methylsulfonylethyl)aniline?
The IUPAC name of 4-[(2-methoxyethylamino)methyl]-N,3-dimethyl-N-(2-methylsulfonylethyl)aniline (CID 79843642) is 4-[(2-methoxyethylamino)methyl]-N,3-dimethyl-N-(2-methylsulfonylethyl)aniline.
What is the SMILES notation for 4-[(2-methoxyethylamino)methyl]-N,3-dimethyl-N-(2-methylsulfonylethyl)aniline?
The canonical SMILES for 4-[(2-methoxyethylamino)methyl]-N,3-dimethyl-N-(2-methylsulfonylethyl)aniline is COCCNCc1ccc(N(C)CCS(C)(=O)=O)cc1C.
What is the InChIKey of 4-[(2-methoxyethylamino)methyl]-N,3-dimethyl-N-(2-methylsulfonylethyl)aniline?
The InChIKey is YAAWSHQXVKOUSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O3S/c1-13-11-15(17(2)8-10-21(4,18)19)6-5-14(13)12-16-7-9-20-3/h5-6,11,16H,7-10,12H2,1-4H3.
What are the key properties of 4-[(2-methoxyethylamino)methyl]-N,3-dimethyl-N-(2-methylsulfonylethyl)aniline?
4-[(2-methoxyethylamino)methyl]-N,3-dimethyl-N-(2-methylsulfonylethyl)aniline has a molecular weight of 314.45 g/mol, XLogP of 1.21, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methoxyethylamino)methyl]-N,3-dimethyl-N-(2-methylsulfonylethyl)aniline is sourced from PubChem (CID 79843642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).