phenyl 2-[methyl-[3-(2-methylphenoxy)propyl]amino]ethanesulfonate

C19H25NO4S — CID 52674821

IUPACphenyl 2-[methyl-[3-(2-methylphenoxy)propyl]amino]ethanesulfonate
SMILESCc1ccccc1OCCCN(C)CCS(=O)(=O)Oc1ccccc1
InChIInChI=1S/C19H25NO4S/c1-17-9-6-7-12-19(17)23-15-8-13-20(2)14-16-25(21,22)24-18-10-4-3-5-11-18/h3-7,9-12H,8,13-16H2,1-2H3
InChIKeySOAWHYKRESBMDO-UHFFFAOYSA-N
MW363.48 g/mol
LogP3.10
Rot. Bonds10

About phenyl 2-[methyl-[3-(2-methylphenoxy)propyl]amino]ethanesulfonate

phenyl 2-[methyl-[3-(2-methylphenoxy)propyl]amino]ethanesulfonate (PubChem CID 52674821) has the molecular formula C19H25NO4S and a molecular weight of 363.48 g/mol. Its IUPAC name is phenyl 2-[methyl-[3-(2-methylphenoxy)propyl]amino]ethanesulfonate.

Molecular Properties

Compound Namephenyl 2-[methyl-[3-(2-methylphenoxy)propyl]amino]ethanesulfonate
PubChem CID52674821
Molecular FormulaC19H25NO4S
Molecular Weight363.48 g/mol
Exact Mass363.15
IUPAC Namephenyl 2-[methyl-[3-(2-methylphenoxy)propyl]amino]ethanesulfonate
SMILESCc1ccccc1OCCCN(C)CCS(=O)(=O)Oc1ccccc1
InChIInChI=1S/C19H25NO4S/c1-17-9-6-7-12-19(17)23-15-8-13-20(2)14-16-25(21,22)24-18-10-4-3-5-11-18/h3-7,9-12H,8,13-16H2,1-2H3
InChIKeySOAWHYKRESBMDO-UHFFFAOYSA-N
XLogP3.10
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.48
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

phenyl 2-[methyl(2-phenoxyethyl)amino]ethanesulfonate
CID 86976759
2-[methyl-[3-(2-methylphenoxy)propyl]amino]ethanol
CID 110908229
phenyl 2-[(2-bromophenyl)methyl-methylamino]ethanesulfonate
CID 32673866
N-methyl-2-[methyl-[3-(2-methylphenoxy)propyl]amino]-N-phenylacetamide
CID 52679743
diphenyl ethane-1,2-disulfonate
CID 4219954
1-methyl-3-[3-(2-methylphenoxy)propyl]-1-phenylurea
CID 108883830
1-[2-(dimethylsulfamoylamino)ethoxy]-2-methylbenzene
CID 47320480
phenyl 2-[[3-(difluoromethoxy)phenyl]methyl-methylamino]ethanesulfonate
CID 47551164
2-[3-[3-(dimethylamino)propyl-methylamino]propoxy]benzoic acid
CID 63726897
2-bromo-N-methyl-N-[2-(2-methylphenoxy)ethyl]benzenesulfonamide
CID 26544462
N-[(3-methoxyphenyl)methyl]-2-[methyl-[3-(2-methylphenoxy)propyl]amino]acetamide
CID 60507219
3-[4-(2-methylphenoxy)butylsulfonyl]propan-1-amine
CID 82180142

Frequently Asked Questions

What is the IUPAC name of phenyl 2-[methyl-[3-(2-methylphenoxy)propyl]amino]ethanesulfonate?
The IUPAC name of phenyl 2-[methyl-[3-(2-methylphenoxy)propyl]amino]ethanesulfonate (CID 52674821) is phenyl 2-[methyl-[3-(2-methylphenoxy)propyl]amino]ethanesulfonate.
What is the SMILES notation for phenyl 2-[methyl-[3-(2-methylphenoxy)propyl]amino]ethanesulfonate?
The canonical SMILES for phenyl 2-[methyl-[3-(2-methylphenoxy)propyl]amino]ethanesulfonate is Cc1ccccc1OCCCN(C)CCS(=O)(=O)Oc1ccccc1.
What is the InChIKey of phenyl 2-[methyl-[3-(2-methylphenoxy)propyl]amino]ethanesulfonate?
The InChIKey is SOAWHYKRESBMDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO4S/c1-17-9-6-7-12-19(17)23-15-8-13-20(2)14-16-25(21,22)24-18-10-4-3-5-11-18/h3-7,9-12H,8,13-16H2,1-2H3.
What are the key properties of phenyl 2-[methyl-[3-(2-methylphenoxy)propyl]amino]ethanesulfonate?
phenyl 2-[methyl-[3-(2-methylphenoxy)propyl]amino]ethanesulfonate has a molecular weight of 363.48 g/mol, XLogP of 3.10, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-[methyl-[3-(2-methylphenoxy)propyl]amino]ethanesulfonate is sourced from PubChem (CID 52674821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).