N-[[3-(aminomethyl)phenyl]methyl]-2-ethoxy-N-methylethanesulfonamide

C13H22N2O3S — CID 55175265

IUPACN-[[3-(aminomethyl)phenyl]methyl]-2-ethoxy-N-methylethanesulfonamide
SMILESCCOCCS(=O)(=O)N(C)Cc1cccc(CN)c1
InChIInChI=1S/C13H22N2O3S/c1-3-18-7-8-19(16,17)15(2)11-13-6-4-5-12(9-13)10-14/h4-6,9H,3,7-8,10-11,14H2,1-2H3
InChIKeyYGQMVFYSAYPTQV-UHFFFAOYSA-N
MW286.40 g/mol
LogP0.94
Rot. Bonds8

About N-[[3-(aminomethyl)phenyl]methyl]-2-ethoxy-N-methylethanesulfonamide

N-[[3-(aminomethyl)phenyl]methyl]-2-ethoxy-N-methylethanesulfonamide (PubChem CID 55175265) has the molecular formula C13H22N2O3S and a molecular weight of 286.40 g/mol. Its IUPAC name is N-[[3-(aminomethyl)phenyl]methyl]-2-ethoxy-N-methylethanesulfonamide.

Molecular Properties

Compound NameN-[[3-(aminomethyl)phenyl]methyl]-2-ethoxy-N-methylethanesulfonamide
PubChem CID55175265
Molecular FormulaC13H22N2O3S
Molecular Weight286.40 g/mol
Exact Mass286.14
IUPAC NameN-[[3-(aminomethyl)phenyl]methyl]-2-ethoxy-N-methylethanesulfonamide
SMILESCCOCCS(=O)(=O)N(C)Cc1cccc(CN)c1
InChIInChI=1S/C13H22N2O3S/c1-3-18-7-8-19(16,17)15(2)11-13-6-4-5-12(9-13)10-14/h4-6,9H,3,7-8,10-11,14H2,1-2H3
InChIKeyYGQMVFYSAYPTQV-UHFFFAOYSA-N
XLogP0.94
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 ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[[3-(aminomethyl)phenyl]methyl]-2-ethoxy-N-methylethanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[3-(aminomethyl)phenyl]methyl]-N,3-dimethylbutane-1-sulfonamide
CID 63834740
N-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-2-ethoxy-N-methylethanesulfonamide
CID 63246214
N-[(3-bromophenyl)methyl]-2-methoxy-N-methylethanesulfonamide
CID 55014212
2-amino-N-[(3-methoxyphenyl)methyl]-N-methylethanesulfonamide
CID 39359758
N-[[3-(aminomethyl)phenyl]methyl]-N-methyl-2-propoxyethanamine
CID 106450820
N-[(4-bromothiophen-2-yl)methyl]-2-ethoxy-N-methylethanesulfonamide
CID 55137039
2-[(3-aminophenyl)methyl-(2-ethoxyethylsulfonyl)amino]acetamide
CID 63246039
N-(2-aminoethyl)-N-benzyl-2-ethoxyethanesulfonamide;hydrochloride
CID 120584154
N-[(3-cyanophenyl)methyl]-2-methoxy-N-methylethanesulfonamide
CID 55153232
1-[3-(aminomethyl)phenyl]-N-methyl-N-propylmethanesulfonamide
CID 54885724
N-[[3-(aminomethyl)phenyl]methyl]-N-methylcyclohexanesulfonamide
CID 61065125
N-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-2-ethoxy-N-methylethanesulfonamide
CID 63246402

Frequently Asked Questions

What is the IUPAC name of N-[[3-(aminomethyl)phenyl]methyl]-2-ethoxy-N-methylethanesulfonamide?
The IUPAC name of N-[[3-(aminomethyl)phenyl]methyl]-2-ethoxy-N-methylethanesulfonamide (CID 55175265) is N-[[3-(aminomethyl)phenyl]methyl]-2-ethoxy-N-methylethanesulfonamide.
What is the SMILES notation for N-[[3-(aminomethyl)phenyl]methyl]-2-ethoxy-N-methylethanesulfonamide?
The canonical SMILES for N-[[3-(aminomethyl)phenyl]methyl]-2-ethoxy-N-methylethanesulfonamide is CCOCCS(=O)(=O)N(C)Cc1cccc(CN)c1.
What is the InChIKey of N-[[3-(aminomethyl)phenyl]methyl]-2-ethoxy-N-methylethanesulfonamide?
The InChIKey is YGQMVFYSAYPTQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3S/c1-3-18-7-8-19(16,17)15(2)11-13-6-4-5-12(9-13)10-14/h4-6,9H,3,7-8,10-11,14H2,1-2H3.
What are the key properties of N-[[3-(aminomethyl)phenyl]methyl]-2-ethoxy-N-methylethanesulfonamide?
N-[[3-(aminomethyl)phenyl]methyl]-2-ethoxy-N-methylethanesulfonamide has a molecular weight of 286.40 g/mol, XLogP of 0.94, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(aminomethyl)phenyl]methyl]-2-ethoxy-N-methylethanesulfonamide is sourced from PubChem (CID 55175265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).