[3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenyl] 4-methylbenzenesulfonate

C21H29NO3S — CID 66553530

IUPAC[3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenyl] 4-methylbenzenesulfonate
SMILESCC[C@@H](c1cccc(OS(=O)(=O)c2ccc(C)cc2)c1)[C@@H](C)CN(C)C
InChIInChI=1S/C21H29NO3S/c1-6-21(17(3)15-22(4)5)18-8-7-9-19(14-18)25-26(23,24)20-12-10-16(2)11-13-20/h7-14,17,21H,6,15H2,1-5H3/t17-,21+/m0/s1
InChIKeyMOXGKYLEUMLQGC-LAUBAEHRSA-N
MW375.53 g/mol
LogP4.45
Rot. Bonds8

About [3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenyl] 4-methylbenzenesulfonate

[3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenyl] 4-methylbenzenesulfonate (PubChem CID 66553530) has the molecular formula C21H29NO3S and a molecular weight of 375.53 g/mol. Its IUPAC name is [3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenyl] 4-methylbenzenesulfonate
PubChem CID66553530
Molecular FormulaC21H29NO3S
Molecular Weight375.53 g/mol
Exact Mass375.19
IUPAC Name[3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenyl] 4-methylbenzenesulfonate
SMILESCC[C@@H](c1cccc(OS(=O)(=O)c2ccc(C)cc2)c1)[C@@H](C)CN(C)C
InChIInChI=1S/C21H29NO3S/c1-6-21(17(3)15-22(4)5)18-8-7-9-19(14-18)25-26(23,24)20-12-10-16(2)11-13-20/h7-14,17,21H,6,15H2,1-5H3/t17-,21+/m0/s1
InChIKeyMOXGKYLEUMLQGC-LAUBAEHRSA-N
XLogP4.45
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.53
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenyl] 4-methylbenzenesulfonate with MolForge

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Related Compounds

[3-(1-methoxyethyl)phenyl] 4-methylbenzenesulfonate
CID 87298184
(3R)-3-(3-methoxyphenyl)-N,N,2-trimethylpentan-1-amine
CID 78358059
[3-(1-hydroxyethyl)phenyl] 4-methylbenzenesulfonate
CID 87296887
(2S,3S)-3-(3-methoxyphenyl)-N,N,2-trimethylpentan-1-amine;hydrochloride
CID 69414661
[3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenyl] N,N-di(propan-2-yl)carbamate
CID 50899395
[3-[2-(dimethylamino)propyl]phenyl] 4-methylbenzenesulfonate
CID 23034261
[3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenyl] N-methylcarbamate;hydrochloride
CID 50899286
[3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenyl] N-methoxy-N-methylcarbamate
CID 50899289
(3-ethylphenyl) 4-methylbenzenesulfonate
CID 18424481
[2-ethyl-3-(3-methoxyphenyl)pentyl] 4-methylbenzenesulfonate
CID 87378112
[3-(2-methylpropyl)phenyl] 4-methylbenzenesulfonate
CID 87697587
[3-[1-(benzylideneamino)ethyl]phenyl] 4-methylbenzenesulfonate
CID 123336581

Frequently Asked Questions

What is the IUPAC name of [3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenyl] 4-methylbenzenesulfonate (CID 66553530) is [3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenyl] 4-methylbenzenesulfonate is CC[C@@H](c1cccc(OS(=O)(=O)c2ccc(C)cc2)c1)[C@@H](C)CN(C)C.
What is the InChIKey of [3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenyl] 4-methylbenzenesulfonate?
The InChIKey is MOXGKYLEUMLQGC-LAUBAEHRSA-N. The full InChI is InChI=1S/C21H29NO3S/c1-6-21(17(3)15-22(4)5)18-8-7-9-19(14-18)25-26(23,24)20-12-10-16(2)11-13-20/h7-14,17,21H,6,15H2,1-5H3/t17-,21+/m0/s1.
What are the key properties of [3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenyl] 4-methylbenzenesulfonate?
[3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenyl] 4-methylbenzenesulfonate has a molecular weight of 375.53 g/mol, XLogP of 4.45, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 66553530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).