2-[[[(2S)-3-methyl-1-(2,4,6-trimethylanilino)butan-2-yl]amino]methyl]benzenesulfonic acid

C21H30N2O3S — CID 138965583

IUPAC2-[[[(2S)-3-methyl-1-(2,4,6-trimethylanilino)butan-2-yl]amino]methyl]benzenesulfonic acid
SMILESCc1cc(C)c(NC[C@@H](NCc2ccccc2S(=O)(=O)O)C(C)C)c(C)c1
InChIInChI=1S/C21H30N2O3S/c1-14(2)19(13-23-21-16(4)10-15(3)11-17(21)5)22-12-18-8-6-7-9-20(18)27(24,25)26/h6-11,14,19,22-23H,12-13H2,1-5H3,(H,24,25,26)/t19-/m1/s1
InChIKeyIBYMRPAUQVANGP-LJQANCHMSA-N
MW390.55 g/mol
LogP4.08
Rot. Bonds8

About 2-[[[(2S)-3-methyl-1-(2,4,6-trimethylanilino)butan-2-yl]amino]methyl]benzenesulfonic acid

2-[[[(2S)-3-methyl-1-(2,4,6-trimethylanilino)butan-2-yl]amino]methyl]benzenesulfonic acid (PubChem CID 138965583) has the molecular formula C21H30N2O3S and a molecular weight of 390.55 g/mol. Its IUPAC name is 2-[[[(2S)-3-methyl-1-(2,4,6-trimethylanilino)butan-2-yl]amino]methyl]benzenesulfonic acid.

Molecular Properties

Compound Name2-[[[(2S)-3-methyl-1-(2,4,6-trimethylanilino)butan-2-yl]amino]methyl]benzenesulfonic acid
PubChem CID138965583
Molecular FormulaC21H30N2O3S
Molecular Weight390.55 g/mol
Exact Mass390.20
IUPAC Name2-[[[(2S)-3-methyl-1-(2,4,6-trimethylanilino)butan-2-yl]amino]methyl]benzenesulfonic acid
SMILESCc1cc(C)c(NC[C@@H](NCc2ccccc2S(=O)(=O)O)C(C)C)c(C)c1
InChIInChI=1S/C21H30N2O3S/c1-14(2)19(13-23-21-16(4)10-15(3)11-17(21)5)22-12-18-8-6-7-9-20(18)27(24,25)26/h6-11,14,19,22-23H,12-13H2,1-5H3,(H,24,25,26)/t19-/m1/s1
InChIKeyIBYMRPAUQVANGP-LJQANCHMSA-N
XLogP4.08
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.55
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2,4,6-trimethyl-N-(2-phenylpropyl)aniline
CID 55192336
2-[(2-phenylhydrazinyl)methyl]benzenesulfonic acid
CID 169384301
2-[bis[2-methyl-4-(2,4,6-trimethylanilino)phenyl]methyl]benzenesulfonic acid
CID 126765567
(2S)-2,3-dimethyl-2-[2-[(2,4,6-trimethylanilino)methyl]anilino]butanoic acid
CID 69174341
2-(5-methylhexyl)benzenesulfonic acid
CID 6455580
2,4,6-trimethyl-N-[[2-(2-methylpropoxy)phenyl]methyl]aniline
CID 39418717
2-methylbenzenesulfonic acid
CID 6925
1-N,2-N-bis(2,4,6-trimethylphenyl)propane-1,2-diamine
CID 20512413
methanesulfonic acid;1-(2-methylphenyl)-N-[(2-methylphenyl)methyl]methanamine
CID 173322724
N-[(2,3-dimethylphenyl)methyl]-2,4,6-trimethylaniline
CID 55191577
2-methylbenzenesulfonic acid;2-methylpropylphosphane
CID 174880191
2-[(2-methylphenyl)methylamino]-N-(2,4,6-trimethylphenyl)acetamide
CID 108996565

Frequently Asked Questions

What is the IUPAC name of 2-[[[(2S)-3-methyl-1-(2,4,6-trimethylanilino)butan-2-yl]amino]methyl]benzenesulfonic acid?
The IUPAC name of 2-[[[(2S)-3-methyl-1-(2,4,6-trimethylanilino)butan-2-yl]amino]methyl]benzenesulfonic acid (CID 138965583) is 2-[[[(2S)-3-methyl-1-(2,4,6-trimethylanilino)butan-2-yl]amino]methyl]benzenesulfonic acid.
What is the SMILES notation for 2-[[[(2S)-3-methyl-1-(2,4,6-trimethylanilino)butan-2-yl]amino]methyl]benzenesulfonic acid?
The canonical SMILES for 2-[[[(2S)-3-methyl-1-(2,4,6-trimethylanilino)butan-2-yl]amino]methyl]benzenesulfonic acid is Cc1cc(C)c(NC[C@@H](NCc2ccccc2S(=O)(=O)O)C(C)C)c(C)c1.
What is the InChIKey of 2-[[[(2S)-3-methyl-1-(2,4,6-trimethylanilino)butan-2-yl]amino]methyl]benzenesulfonic acid?
The InChIKey is IBYMRPAUQVANGP-LJQANCHMSA-N. The full InChI is InChI=1S/C21H30N2O3S/c1-14(2)19(13-23-21-16(4)10-15(3)11-17(21)5)22-12-18-8-6-7-9-20(18)27(24,25)26/h6-11,14,19,22-23H,12-13H2,1-5H3,(H,24,25,26)/t19-/m1/s1.
What are the key properties of 2-[[[(2S)-3-methyl-1-(2,4,6-trimethylanilino)butan-2-yl]amino]methyl]benzenesulfonic acid?
2-[[[(2S)-3-methyl-1-(2,4,6-trimethylanilino)butan-2-yl]amino]methyl]benzenesulfonic acid has a molecular weight of 390.55 g/mol, XLogP of 4.08, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(2S)-3-methyl-1-(2,4,6-trimethylanilino)butan-2-yl]amino]methyl]benzenesulfonic acid is sourced from PubChem (CID 138965583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).