3-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)propane-1-sulfonic acid;hydrochloride

C12H19ClN2O3S — CID 141108484

IUPAC3-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)propane-1-sulfonic acid;hydrochloride
SMILESCl.Nc1ccc2c(c1)CN(CCCS(=O)(=O)O)CC2
InChIInChI=1S/C12H18N2O3S.ClH/c13-12-3-2-10-4-6-14(9-11(10)8-12)5-1-7-18(15,16)17;/h2-3,8H,1,4-7,9,13H2,(H,15,16,17);1H
InChIKeyVGCJYJXYXPAEJA-UHFFFAOYSA-N
MW306.81 g/mol
LogP1.33
Rot. Bonds4

About 3-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)propane-1-sulfonic acid;hydrochloride

3-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)propane-1-sulfonic acid;hydrochloride (PubChem CID 141108484) has the molecular formula C12H19ClN2O3S and a molecular weight of 306.81 g/mol. Its IUPAC name is 3-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)propane-1-sulfonic acid;hydrochloride.

Molecular Properties

Compound Name3-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)propane-1-sulfonic acid;hydrochloride
PubChem CID141108484
Molecular FormulaC12H19ClN2O3S
Molecular Weight306.81 g/mol
Exact Mass306.08
IUPAC Name3-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)propane-1-sulfonic acid;hydrochloride
SMILESCl.Nc1ccc2c(c1)CN(CCCS(=O)(=O)O)CC2
InChIInChI=1S/C12H18N2O3S.ClH/c13-12-3-2-10-4-6-14(9-11(10)8-12)5-1-7-18(15,16)17;/h2-3,8H,1,4-7,9,13H2,(H,15,16,17);1H
InChIKeyVGCJYJXYXPAEJA-UHFFFAOYSA-N
XLogP1.33
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.81
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)propane-1-sulfonic acid
CID 58931818
3-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)propanoic acid
CID 82581927
3-(7-methoxy-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propane-1-sulfonic acid
CID 143275319
2-benzyl-3,4-dihydro-1H-isoquinolin-7-amine;hydrochloride
CID 23298431
propan-2-yl 3-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)propanoate
CID 54197305
tert-butyl N-[4-(6-amino-3,4-dihydro-1H-isoquinolin-2-yl)butyl]carbamate
CID 82581606
3-(3,4-dihydro-1H-isoquinolin-2-yl)propane-1-sulfonyl chloride
CID 99110095
2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-amine
CID 28707249
2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinolin-6-amine
CID 58289803
1-[2-(3-chloropropyl)-3,4-dihydro-1H-isoquinolin-7-yl]propan-1-one
CID 69152414
2-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-7-amine
CID 39358153
2-(2-methylsulfonylethyl)-3,4-dihydro-1H-isoquinoline
CID 141217654

Frequently Asked Questions

What is the IUPAC name of 3-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)propane-1-sulfonic acid;hydrochloride?
The IUPAC name of 3-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)propane-1-sulfonic acid;hydrochloride (CID 141108484) is 3-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)propane-1-sulfonic acid;hydrochloride.
What is the SMILES notation for 3-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)propane-1-sulfonic acid;hydrochloride?
The canonical SMILES for 3-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)propane-1-sulfonic acid;hydrochloride is Cl.Nc1ccc2c(c1)CN(CCCS(=O)(=O)O)CC2.
What is the InChIKey of 3-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)propane-1-sulfonic acid;hydrochloride?
The InChIKey is VGCJYJXYXPAEJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S.ClH/c13-12-3-2-10-4-6-14(9-11(10)8-12)5-1-7-18(15,16)17;/h2-3,8H,1,4-7,9,13H2,(H,15,16,17);1H.
What are the key properties of 3-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)propane-1-sulfonic acid;hydrochloride?
3-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)propane-1-sulfonic acid;hydrochloride has a molecular weight of 306.81 g/mol, XLogP of 1.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)propane-1-sulfonic acid;hydrochloride is sourced from PubChem (CID 141108484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).