N-[(2-aminophenyl)methyl]-N-ethyl-3-methoxypropane-1-sulfonamide

C13H22N2O3S — CID 63290024

IUPACN-[(2-aminophenyl)methyl]-N-ethyl-3-methoxypropane-1-sulfonamide
SMILESCCN(Cc1ccccc1N)S(=O)(=O)CCCOC
InChIInChI=1S/C13H22N2O3S/c1-3-15(19(16,17)10-6-9-18-2)11-12-7-4-5-8-13(12)14/h4-5,7-8H,3,6,9-11,14H2,1-2H3
InChIKeySHJYBLLQKZKYJD-UHFFFAOYSA-N
MW286.40 g/mol
LogP1.46
Rot. Bonds8

About N-[(2-aminophenyl)methyl]-N-ethyl-3-methoxypropane-1-sulfonamide

N-[(2-aminophenyl)methyl]-N-ethyl-3-methoxypropane-1-sulfonamide (PubChem CID 63290024) has the molecular formula C13H22N2O3S and a molecular weight of 286.40 g/mol. Its IUPAC name is N-[(2-aminophenyl)methyl]-N-ethyl-3-methoxypropane-1-sulfonamide.

Molecular Properties

Compound NameN-[(2-aminophenyl)methyl]-N-ethyl-3-methoxypropane-1-sulfonamide
PubChem CID63290024
Molecular FormulaC13H22N2O3S
Molecular Weight286.40 g/mol
Exact Mass286.14
IUPAC NameN-[(2-aminophenyl)methyl]-N-ethyl-3-methoxypropane-1-sulfonamide
SMILESCCN(Cc1ccccc1N)S(=O)(=O)CCCOC
InChIInChI=1S/C13H22N2O3S/c1-3-15(19(16,17)10-6-9-18-2)11-12-7-4-5-8-13(12)14/h4-5,7-8H,3,6,9-11,14H2,1-2H3
InChIKeySHJYBLLQKZKYJD-UHFFFAOYSA-N
XLogP1.46
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[[2-(aminomethyl)phenyl]methyl]-N-ethyl-2-methoxyethanesulfonamide
CID 55009541
N-(2-aminophenyl)-N-ethyl-3-methoxypropane-1-sulfonamide
CID 55170956
2-(2-methoxyethylsulfonylmethyl)aniline
CID 43446202
N-(2-aminophenyl)-3-methoxy-N-propylpropane-1-sulfonamide
CID 55171150
1-amino-2-[[2-methoxyethylsulfamoyl(propyl)amino]methyl]benzene
CID 114814057
2-[[ethyl-[2-(3-methoxypropoxy)ethyl]amino]methyl]aniline
CID 103180360
N-(2-aminoethyl)-N-ethyl-3-methoxypropane-1-sulfonamide
CID 63290294
N-[(2-aminophenyl)methyl]-N-ethyl-1H-pyrazole-4-sulfonamide
CID 54936964
2-[[2-methoxyethyl(3-methoxypropyl)amino]methyl]aniline
CID 54985082
N-benzyl-N-ethyl-2-(2-methoxyethoxy)ethanesulfonamide
CID 110410492
N-[(2-aminophenyl)methyl]-N-ethylcyclopentanesulfonamide
CID 105360552
4-chloro-N-[(2-chlorophenyl)methyl]-N-ethylbutane-1-sulfonamide
CID 116815301

Frequently Asked Questions

What is the IUPAC name of N-[(2-aminophenyl)methyl]-N-ethyl-3-methoxypropane-1-sulfonamide?
The IUPAC name of N-[(2-aminophenyl)methyl]-N-ethyl-3-methoxypropane-1-sulfonamide (CID 63290024) is N-[(2-aminophenyl)methyl]-N-ethyl-3-methoxypropane-1-sulfonamide.
What is the SMILES notation for N-[(2-aminophenyl)methyl]-N-ethyl-3-methoxypropane-1-sulfonamide?
The canonical SMILES for N-[(2-aminophenyl)methyl]-N-ethyl-3-methoxypropane-1-sulfonamide is CCN(Cc1ccccc1N)S(=O)(=O)CCCOC.
What is the InChIKey of N-[(2-aminophenyl)methyl]-N-ethyl-3-methoxypropane-1-sulfonamide?
The InChIKey is SHJYBLLQKZKYJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3S/c1-3-15(19(16,17)10-6-9-18-2)11-12-7-4-5-8-13(12)14/h4-5,7-8H,3,6,9-11,14H2,1-2H3.
What are the key properties of N-[(2-aminophenyl)methyl]-N-ethyl-3-methoxypropane-1-sulfonamide?
N-[(2-aminophenyl)methyl]-N-ethyl-3-methoxypropane-1-sulfonamide has a molecular weight of 286.40 g/mol, XLogP of 1.46, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-aminophenyl)methyl]-N-ethyl-3-methoxypropane-1-sulfonamide is sourced from PubChem (CID 63290024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).