[4-[[methyl-[(2S)-2-methylbutyl]amino]methyl]phenyl] 4-methylbenzenesulfonate

C20H27NO3S — CID 18649060

IUPAC[4-[[methyl-[(2S)-2-methylbutyl]amino]methyl]phenyl] 4-methylbenzenesulfonate
SMILESCC[C@H](C)CN(C)Cc1ccc(OS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C20H27NO3S/c1-5-16(2)14-21(4)15-18-8-10-19(11-9-18)24-25(22,23)20-12-6-17(3)7-13-20/h6-13,16H,5,14-15H2,1-4H3/t16-/m0/s1
InChIKeyWLUUDQVDPCHUQH-INIZCTEOSA-N
MW361.51 g/mol
LogP4.24
Rot. Bonds8

About [4-[[methyl-[(2S)-2-methylbutyl]amino]methyl]phenyl] 4-methylbenzenesulfonate

[4-[[methyl-[(2S)-2-methylbutyl]amino]methyl]phenyl] 4-methylbenzenesulfonate (PubChem CID 18649060) has the molecular formula C20H27NO3S and a molecular weight of 361.51 g/mol. Its IUPAC name is [4-[[methyl-[(2S)-2-methylbutyl]amino]methyl]phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-[[methyl-[(2S)-2-methylbutyl]amino]methyl]phenyl] 4-methylbenzenesulfonate
PubChem CID18649060
Molecular FormulaC20H27NO3S
Molecular Weight361.51 g/mol
Exact Mass361.17
IUPAC Name[4-[[methyl-[(2S)-2-methylbutyl]amino]methyl]phenyl] 4-methylbenzenesulfonate
SMILESCC[C@H](C)CN(C)Cc1ccc(OS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C20H27NO3S/c1-5-16(2)14-21(4)15-18-8-10-19(11-9-18)24-25(22,23)20-12-6-17(3)7-13-20/h6-13,16H,5,14-15H2,1-4H3/t16-/m0/s1
InChIKeyWLUUDQVDPCHUQH-INIZCTEOSA-N
XLogP4.24
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.51
LogP ≤ 54.24
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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Frequently Asked Questions

What is the IUPAC name of [4-[[methyl-[(2S)-2-methylbutyl]amino]methyl]phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [4-[[methyl-[(2S)-2-methylbutyl]amino]methyl]phenyl] 4-methylbenzenesulfonate (CID 18649060) is [4-[[methyl-[(2S)-2-methylbutyl]amino]methyl]phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-[[methyl-[(2S)-2-methylbutyl]amino]methyl]phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-[[methyl-[(2S)-2-methylbutyl]amino]methyl]phenyl] 4-methylbenzenesulfonate is CC[C@H](C)CN(C)Cc1ccc(OS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [4-[[methyl-[(2S)-2-methylbutyl]amino]methyl]phenyl] 4-methylbenzenesulfonate?
The InChIKey is WLUUDQVDPCHUQH-INIZCTEOSA-N. The full InChI is InChI=1S/C20H27NO3S/c1-5-16(2)14-21(4)15-18-8-10-19(11-9-18)24-25(22,23)20-12-6-17(3)7-13-20/h6-13,16H,5,14-15H2,1-4H3/t16-/m0/s1.
What are the key properties of [4-[[methyl-[(2S)-2-methylbutyl]amino]methyl]phenyl] 4-methylbenzenesulfonate?
[4-[[methyl-[(2S)-2-methylbutyl]amino]methyl]phenyl] 4-methylbenzenesulfonate has a molecular weight of 361.51 g/mol, XLogP of 4.24, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[methyl-[(2S)-2-methylbutyl]amino]methyl]phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 18649060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).