N-[[4-(aminomethyl)phenyl]methyl]-2-ethoxyethanesulfonamide

C12H20N2O3S — CID 63245940

IUPACN-[[4-(aminomethyl)phenyl]methyl]-2-ethoxyethanesulfonamide
SMILESCCOCCS(=O)(=O)NCc1ccc(CN)cc1
InChIInChI=1S/C12H20N2O3S/c1-2-17-7-8-18(15,16)14-10-12-5-3-11(9-13)4-6-12/h3-6,14H,2,7-10,13H2,1H3
InChIKeyKEIXHERBZSNXGE-UHFFFAOYSA-N
MW272.37 g/mol
LogP0.60
Rot. Bonds8

About N-[[4-(aminomethyl)phenyl]methyl]-2-ethoxyethanesulfonamide

N-[[4-(aminomethyl)phenyl]methyl]-2-ethoxyethanesulfonamide (PubChem CID 63245940) has the molecular formula C12H20N2O3S and a molecular weight of 272.37 g/mol. Its IUPAC name is N-[[4-(aminomethyl)phenyl]methyl]-2-ethoxyethanesulfonamide.

Molecular Properties

Compound NameN-[[4-(aminomethyl)phenyl]methyl]-2-ethoxyethanesulfonamide
PubChem CID63245940
Molecular FormulaC12H20N2O3S
Molecular Weight272.37 g/mol
Exact Mass272.12
IUPAC NameN-[[4-(aminomethyl)phenyl]methyl]-2-ethoxyethanesulfonamide
SMILESCCOCCS(=O)(=O)NCc1ccc(CN)cc1
InChIInChI=1S/C12H20N2O3S/c1-2-17-7-8-18(15,16)14-10-12-5-3-11(9-13)4-6-12/h3-6,14H,2,7-10,13H2,1H3
InChIKeyKEIXHERBZSNXGE-UHFFFAOYSA-N
XLogP0.60
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-ethoxyethanesulfonamide;hydrochloride
CID 120724098
1-(aminomethyl)-4-[(diethylsulfamoylamino)methyl]benzene
CID 54936307
2-[[4-(aminomethyl)phenyl]methylsulfamoyl]acetic acid
CID 81091134
N-[[5-(3-aminoprop-1-ynyl)-2-fluorophenyl]methyl]-2-ethoxyethanesulfonamide
CID 63246262
N-benzyl-2-(4-ethylphenoxy)ethanesulfonamide
CID 90518723
N-(2-ethoxyethyl)-1-[4-(methylaminomethyl)phenyl]methanesulfonamide
CID 106020217
N-[2-(aminomethyl)-6-methoxyphenyl]-2-ethoxyethanesulfonamide
CID 107466325
N-(2-amino-2-phenylethyl)-2-ethoxyethanesulfonamide;hydrochloride
CID 119976159
N-[(4-methylsulfonylphenyl)methyl]propane-1-sulfonamide
CID 47387345
2-ethoxy-N-[[2-(3-hydroxyprop-1-ynyl)phenyl]methyl]ethanesulfonamide
CID 63246486
N-[[3-(aminomethyl)phenyl]methyl]-2-ethoxy-N-methylethanesulfonamide
CID 55175265
5-(aminomethyl)-N-(2-ethoxyethyl)pyridine-2-sulfonamide
CID 106020136

Frequently Asked Questions

What is the IUPAC name of N-[[4-(aminomethyl)phenyl]methyl]-2-ethoxyethanesulfonamide?
The IUPAC name of N-[[4-(aminomethyl)phenyl]methyl]-2-ethoxyethanesulfonamide (CID 63245940) is N-[[4-(aminomethyl)phenyl]methyl]-2-ethoxyethanesulfonamide.
What is the SMILES notation for N-[[4-(aminomethyl)phenyl]methyl]-2-ethoxyethanesulfonamide?
The canonical SMILES for N-[[4-(aminomethyl)phenyl]methyl]-2-ethoxyethanesulfonamide is CCOCCS(=O)(=O)NCc1ccc(CN)cc1.
What is the InChIKey of N-[[4-(aminomethyl)phenyl]methyl]-2-ethoxyethanesulfonamide?
The InChIKey is KEIXHERBZSNXGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3S/c1-2-17-7-8-18(15,16)14-10-12-5-3-11(9-13)4-6-12/h3-6,14H,2,7-10,13H2,1H3.
What are the key properties of N-[[4-(aminomethyl)phenyl]methyl]-2-ethoxyethanesulfonamide?
N-[[4-(aminomethyl)phenyl]methyl]-2-ethoxyethanesulfonamide has a molecular weight of 272.37 g/mol, XLogP of 0.60, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(aminomethyl)phenyl]methyl]-2-ethoxyethanesulfonamide is sourced from PubChem (CID 63245940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).