1-[benzyl(methyl)amino]propan-2-yl thiophene-2-carboxylate;hydrochloride

C16H20ClNO2S — CID 6602582

IUPAC1-[benzyl(methyl)amino]propan-2-yl thiophene-2-carboxylate;hydrochloride
SMILESCC(CN(C)Cc1ccccc1)OC(=O)c1cccs1.Cl
InChIInChI=1S/C16H19NO2S.ClH/c1-13(19-16(18)15-9-6-10-20-15)11-17(2)12-14-7-4-3-5-8-14;/h3-10,13H,11-12H2,1-2H3;1H
InChIKeyKJPGRBHLJCSBOS-UHFFFAOYSA-N
MW325.86 g/mol
LogP3.85
Rot. Bonds6

About 1-[benzyl(methyl)amino]propan-2-yl thiophene-2-carboxylate;hydrochloride

1-[benzyl(methyl)amino]propan-2-yl thiophene-2-carboxylate;hydrochloride (PubChem CID 6602582) has the molecular formula C16H20ClNO2S and a molecular weight of 325.86 g/mol. Its IUPAC name is 1-[benzyl(methyl)amino]propan-2-yl thiophene-2-carboxylate;hydrochloride.

Molecular Properties

Compound Name1-[benzyl(methyl)amino]propan-2-yl thiophene-2-carboxylate;hydrochloride
PubChem CID6602582
Molecular FormulaC16H20ClNO2S
Molecular Weight325.86 g/mol
Exact Mass325.09
IUPAC Name1-[benzyl(methyl)amino]propan-2-yl thiophene-2-carboxylate;hydrochloride
SMILESCC(CN(C)Cc1ccccc1)OC(=O)c1cccs1.Cl
InChIInChI=1S/C16H19NO2S.ClH/c1-13(19-16(18)15-9-6-10-20-15)11-17(2)12-14-7-4-3-5-8-14;/h3-10,13H,11-12H2,1-2H3;1H
InChIKeyKJPGRBHLJCSBOS-UHFFFAOYSA-N
XLogP3.85
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.86
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[benzyl(methyl)amino]propan-2-yl thiophene-2-carboxylate;hydrochloride?
The IUPAC name of 1-[benzyl(methyl)amino]propan-2-yl thiophene-2-carboxylate;hydrochloride (CID 6602582) is 1-[benzyl(methyl)amino]propan-2-yl thiophene-2-carboxylate;hydrochloride.
What is the SMILES notation for 1-[benzyl(methyl)amino]propan-2-yl thiophene-2-carboxylate;hydrochloride?
The canonical SMILES for 1-[benzyl(methyl)amino]propan-2-yl thiophene-2-carboxylate;hydrochloride is CC(CN(C)Cc1ccccc1)OC(=O)c1cccs1.Cl.
What is the InChIKey of 1-[benzyl(methyl)amino]propan-2-yl thiophene-2-carboxylate;hydrochloride?
The InChIKey is KJPGRBHLJCSBOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2S.ClH/c1-13(19-16(18)15-9-6-10-20-15)11-17(2)12-14-7-4-3-5-8-14;/h3-10,13H,11-12H2,1-2H3;1H.
What are the key properties of 1-[benzyl(methyl)amino]propan-2-yl thiophene-2-carboxylate;hydrochloride?
1-[benzyl(methyl)amino]propan-2-yl thiophene-2-carboxylate;hydrochloride has a molecular weight of 325.86 g/mol, XLogP of 3.85, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[benzyl(methyl)amino]propan-2-yl thiophene-2-carboxylate;hydrochloride is sourced from PubChem (CID 6602582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).