[3-[2-(dimethylamino)propyl]phenyl] 4-methylbenzenesulfonate

C18H23NO3S — CID 23034261

IUPAC[3-[2-(dimethylamino)propyl]phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2cccc(CC(C)N(C)C)c2)cc1
InChIInChI=1S/C18H23NO3S/c1-14-8-10-18(11-9-14)23(20,21)22-17-7-5-6-16(13-17)12-15(2)19(3)4/h5-11,13,15H,12H2,1-4H3
InChIKeyDAYCNIOLQAMLPA-UHFFFAOYSA-N
MW333.45 g/mol
LogP3.26
Rot. Bonds6

About [3-[2-(dimethylamino)propyl]phenyl] 4-methylbenzenesulfonate

[3-[2-(dimethylamino)propyl]phenyl] 4-methylbenzenesulfonate (PubChem CID 23034261) has the molecular formula C18H23NO3S and a molecular weight of 333.45 g/mol. Its IUPAC name is [3-[2-(dimethylamino)propyl]phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[3-[2-(dimethylamino)propyl]phenyl] 4-methylbenzenesulfonate
PubChem CID23034261
Molecular FormulaC18H23NO3S
Molecular Weight333.45 g/mol
Exact Mass333.14
IUPAC Name[3-[2-(dimethylamino)propyl]phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2cccc(CC(C)N(C)C)c2)cc1
InChIInChI=1S/C18H23NO3S/c1-14-8-10-18(11-9-14)23(20,21)22-17-7-5-6-16(13-17)12-15(2)19(3)4/h5-11,13,15H,12H2,1-4H3
InChIKeyDAYCNIOLQAMLPA-UHFFFAOYSA-N
XLogP3.26
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.45
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-(2-methylpropyl)phenyl] 4-methylbenzenesulfonate
CID 87697587
[4-[2-(dimethylamino)propyl]phenyl] 4-methylbenzenesulfonate
CID 87296705
(3-ethylphenyl) 4-methylbenzenesulfonate
CID 18424481
[3-(1-hydroxyethyl)phenyl] 4-methylbenzenesulfonate
CID 87296887
[3-(1-methoxyethyl)phenyl] 4-methylbenzenesulfonate
CID 87298184
[3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenyl] 4-methylbenzenesulfonate
CID 66553530
[(2R)-2-(dimethylamino)propyl] 4-methylbenzenesulfonate
CID 126616074
N,N-dimethyl-1-[3-(2-methylphenoxy)phenyl]propan-2-amine
CID 150548466
[3-(4-methylphenyl)sulfonyloxyphenyl]methyl 2-cyanoacetate
CID 87297743
[3-(trifluoromethyl)phenyl] 4-methylbenzenesulfonate
CID 11243986
[3-[[butan-2-yl(dimethylcarbamoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 42775948
[3-[cyano(phenylmethoxy)methyl]phenyl] 4-methylbenzenesulfonate
CID 87298330

Frequently Asked Questions

What is the IUPAC name of [3-[2-(dimethylamino)propyl]phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [3-[2-(dimethylamino)propyl]phenyl] 4-methylbenzenesulfonate (CID 23034261) is [3-[2-(dimethylamino)propyl]phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [3-[2-(dimethylamino)propyl]phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [3-[2-(dimethylamino)propyl]phenyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2cccc(CC(C)N(C)C)c2)cc1.
What is the InChIKey of [3-[2-(dimethylamino)propyl]phenyl] 4-methylbenzenesulfonate?
The InChIKey is DAYCNIOLQAMLPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3S/c1-14-8-10-18(11-9-14)23(20,21)22-17-7-5-6-16(13-17)12-15(2)19(3)4/h5-11,13,15H,12H2,1-4H3.
What are the key properties of [3-[2-(dimethylamino)propyl]phenyl] 4-methylbenzenesulfonate?
[3-[2-(dimethylamino)propyl]phenyl] 4-methylbenzenesulfonate has a molecular weight of 333.45 g/mol, XLogP of 3.26, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(dimethylamino)propyl]phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 23034261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).