bis(4-[(2S)-2-(methylamino)propyl]phenol);sulfuric acid

C20H32N2O6S — CID 76968318

IUPACbis(4-[(2S)-2-(methylamino)propyl]phenol);sulfuric acid
SMILESCN[C@@H](C)Cc1ccc(O)cc1.CN[C@@H](C)Cc1ccc(O)cc1.O=S(=O)(O)O
InChIInChI=1S/2C10H15NO.H2O4S/c2*1-8(11-2)7-9-3-5-10(12)6-4-9;1-5(2,3)4/h2*3-6,8,11-12H,7H2,1-2H3;(H2,1,2,3,4)/t2*8-;/m00./s1
InChIKeyWUORSSYNZWHFQY-QXGOIDDHSA-N
MW428.55 g/mol
LogP2.43
Rot. Bonds6

About bis(4-[(2S)-2-(methylamino)propyl]phenol);sulfuric acid

bis(4-[(2S)-2-(methylamino)propyl]phenol);sulfuric acid (PubChem CID 76968318) has the molecular formula C20H32N2O6S and a molecular weight of 428.55 g/mol. Its IUPAC name is bis(4-[(2S)-2-(methylamino)propyl]phenol);sulfuric acid.

Molecular Properties

Compound Namebis(4-[(2S)-2-(methylamino)propyl]phenol);sulfuric acid
PubChem CID76968318
Molecular FormulaC20H32N2O6S
Molecular Weight428.55 g/mol
Exact Mass428.20
IUPAC Namebis(4-[(2S)-2-(methylamino)propyl]phenol);sulfuric acid
SMILESCN[C@@H](C)Cc1ccc(O)cc1.CN[C@@H](C)Cc1ccc(O)cc1.O=S(=O)(O)O
InChIInChI=1S/2C10H15NO.H2O4S/c2*1-8(11-2)7-9-3-5-10(12)6-4-9;1-5(2,3)4/h2*3-6,8,11-12H,7H2,1-2H3;(H2,1,2,3,4)/t2*8-;/m00./s1
InChIKeyWUORSSYNZWHFQY-QXGOIDDHSA-N
XLogP2.43
TPSA139.12 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.55
LogP ≤ 52.43
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(2S)-2-(methylamino)propyl]benzenesulfonyl chloride
CID 163626760
4-[(2S)-2-hydrazinylpropyl]phenol
CID 97429943
[(2S)-1-(4-hydroxyphenyl)propan-2-yl]carbamic acid
CID 124508416
[2-hydroxy-4-[2-(methylamino)propyl]phenyl] hydrogen sulfate
CID 131846565
4-[2-(4-hydroxyanilino)propyl]phenol
CID 113322859
4-[2-hydroxy-2-(methylamino)ethyl]phenol
CID 90457201
ethane;N-[1-(4-hydroxyphenyl)propan-2-yl]propanamide
CID 143996671
N-methyl-1-phenylpropan-2-amine
CID 118309477
4-[2-(methylamino)propyl]benzene-1,3-diol
CID 84732352
N-[(4-hydroxyphenyl)methyl]propane-2-sulfonamide
CID 115753665
4-[2-[2-[di(propan-2-yl)amino]ethylamino]propyl]phenol
CID 115493853
N-methyl-1-(4-phenylphenyl)propan-2-amine
CID 82540674

Frequently Asked Questions

What is the IUPAC name of bis(4-[(2S)-2-(methylamino)propyl]phenol);sulfuric acid?
The IUPAC name of bis(4-[(2S)-2-(methylamino)propyl]phenol);sulfuric acid (CID 76968318) is bis(4-[(2S)-2-(methylamino)propyl]phenol);sulfuric acid.
What is the SMILES notation for bis(4-[(2S)-2-(methylamino)propyl]phenol);sulfuric acid?
The canonical SMILES for bis(4-[(2S)-2-(methylamino)propyl]phenol);sulfuric acid is CN[C@@H](C)Cc1ccc(O)cc1.CN[C@@H](C)Cc1ccc(O)cc1.O=S(=O)(O)O.
What is the InChIKey of bis(4-[(2S)-2-(methylamino)propyl]phenol);sulfuric acid?
The InChIKey is WUORSSYNZWHFQY-QXGOIDDHSA-N. The full InChI is InChI=1S/2C10H15NO.H2O4S/c2*1-8(11-2)7-9-3-5-10(12)6-4-9;1-5(2,3)4/h2*3-6,8,11-12H,7H2,1-2H3;(H2,1,2,3,4)/t2*8-;/m00./s1.
What are the key properties of bis(4-[(2S)-2-(methylamino)propyl]phenol);sulfuric acid?
bis(4-[(2S)-2-(methylamino)propyl]phenol);sulfuric acid has a molecular weight of 428.55 g/mol, XLogP of 2.43, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-[(2S)-2-(methylamino)propyl]phenol);sulfuric acid is sourced from PubChem (CID 76968318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).