[5-(2-aminopropyl)-4-methoxy-2-methylphenyl] methanesulfonate;hydrochloride

C12H20ClNO4S — CID 86611659

IUPAC[5-(2-aminopropyl)-4-methoxy-2-methylphenyl] methanesulfonate;hydrochloride
SMILESCOc1cc(C)c(OS(C)(=O)=O)cc1CC(C)N.Cl
InChIInChI=1S/C12H19NO4S.ClH/c1-8-5-12(16-3)10(6-9(2)13)7-11(8)17-18(4,14)15;/h5,7,9H,6,13H2,1-4H3;1H
InChIKeyLBVWZGBWVDGECS-UHFFFAOYSA-N
MW309.82 g/mol
LogP1.65
Rot. Bonds5

About [5-(2-aminopropyl)-4-methoxy-2-methylphenyl] methanesulfonate;hydrochloride

[5-(2-aminopropyl)-4-methoxy-2-methylphenyl] methanesulfonate;hydrochloride (PubChem CID 86611659) has the molecular formula C12H20ClNO4S and a molecular weight of 309.82 g/mol. Its IUPAC name is [5-(2-aminopropyl)-4-methoxy-2-methylphenyl] methanesulfonate;hydrochloride.

Molecular Properties

Compound Name[5-(2-aminopropyl)-4-methoxy-2-methylphenyl] methanesulfonate;hydrochloride
PubChem CID86611659
Molecular FormulaC12H20ClNO4S
Molecular Weight309.82 g/mol
Exact Mass309.08
IUPAC Name[5-(2-aminopropyl)-4-methoxy-2-methylphenyl] methanesulfonate;hydrochloride
SMILESCOc1cc(C)c(OS(C)(=O)=O)cc1CC(C)N.Cl
InChIInChI=1S/C12H19NO4S.ClH/c1-8-5-12(16-3)10(6-9(2)13)7-11(8)17-18(4,14)15;/h5,7,9H,6,13H2,1-4H3;1H
InChIKeyLBVWZGBWVDGECS-UHFFFAOYSA-N
XLogP1.65
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.82
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2,4,5-trimethylphenyl) methanesulfonate
CID 18424471
(2S)-1-(4-ethylsulfonyl-2,5-dimethoxyphenyl)propan-2-amine
CID 101190835
1-(4-iodo-2-methoxy-5-methylphenyl)propan-2-amine
CID 167705382
3-(2-aminopropyl)-4-methoxybenzenesulfonamide
CID 67643235
(2S)-1-(2,5-dimethoxy-4-propylphenyl)propan-2-amine
CID 121489695
(2S)-1-(4-bromo-2,5-dimethoxyphenyl)propan-2-amine;hydrobromide
CID 102602641
1-(2,5-dimethoxy-4-methylphenyl)butan-2-amine;ethane
CID 176553687
1-[2,5-dimethoxy-4-(2,2,2-trifluoroethyl)phenyl]propan-2-amine
CID 170143488
2-amino-3-(2,5-dimethoxy-4-methylphenyl)propan-1-ol
CID 176947219
1-(4-ethyl-5-methoxy-2-methylsulfanylphenyl)propan-2-amine;hydrochloride
CID 15915348
1-[2,5-dimethoxy-4-(2-methylsulfinylethyl)phenyl]propan-2-amine
CID 69398597
1-(4,5-dimethoxy-2,3-dimethylphenyl)propan-2-amine
CID 117320597

Frequently Asked Questions

What is the IUPAC name of [5-(2-aminopropyl)-4-methoxy-2-methylphenyl] methanesulfonate;hydrochloride?
The IUPAC name of [5-(2-aminopropyl)-4-methoxy-2-methylphenyl] methanesulfonate;hydrochloride (CID 86611659) is [5-(2-aminopropyl)-4-methoxy-2-methylphenyl] methanesulfonate;hydrochloride.
What is the SMILES notation for [5-(2-aminopropyl)-4-methoxy-2-methylphenyl] methanesulfonate;hydrochloride?
The canonical SMILES for [5-(2-aminopropyl)-4-methoxy-2-methylphenyl] methanesulfonate;hydrochloride is COc1cc(C)c(OS(C)(=O)=O)cc1CC(C)N.Cl.
What is the InChIKey of [5-(2-aminopropyl)-4-methoxy-2-methylphenyl] methanesulfonate;hydrochloride?
The InChIKey is LBVWZGBWVDGECS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4S.ClH/c1-8-5-12(16-3)10(6-9(2)13)7-11(8)17-18(4,14)15;/h5,7,9H,6,13H2,1-4H3;1H.
What are the key properties of [5-(2-aminopropyl)-4-methoxy-2-methylphenyl] methanesulfonate;hydrochloride?
[5-(2-aminopropyl)-4-methoxy-2-methylphenyl] methanesulfonate;hydrochloride has a molecular weight of 309.82 g/mol, XLogP of 1.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-aminopropyl)-4-methoxy-2-methylphenyl] methanesulfonate;hydrochloride is sourced from PubChem (CID 86611659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).