4-(dimethylamino)butan-2-yl 3-methyl-1-benzofuran-2-carboxylate;hydrochloride

C16H22ClNO3 — CID 6602579

IUPAC4-(dimethylamino)butan-2-yl 3-methyl-1-benzofuran-2-carboxylate;hydrochloride
SMILESCc1c(C(=O)OC(C)CCN(C)C)oc2ccccc12.Cl
InChIInChI=1S/C16H21NO3.ClH/c1-11(9-10-17(3)4)19-16(18)15-12(2)13-7-5-6-8-14(13)20-15;/h5-8,11H,9-10H2,1-4H3;1H
InChIKeyNYNJRBVGMKXCBR-UHFFFAOYSA-N
MW311.81 g/mol
LogP3.66
Rot. Bonds5

About 4-(dimethylamino)butan-2-yl 3-methyl-1-benzofuran-2-carboxylate;hydrochloride

4-(dimethylamino)butan-2-yl 3-methyl-1-benzofuran-2-carboxylate;hydrochloride (PubChem CID 6602579) has the molecular formula C16H22ClNO3 and a molecular weight of 311.81 g/mol. Its IUPAC name is 4-(dimethylamino)butan-2-yl 3-methyl-1-benzofuran-2-carboxylate;hydrochloride.

Molecular Properties

Compound Name4-(dimethylamino)butan-2-yl 3-methyl-1-benzofuran-2-carboxylate;hydrochloride
PubChem CID6602579
Molecular FormulaC16H22ClNO3
Molecular Weight311.81 g/mol
Exact Mass311.13
IUPAC Name4-(dimethylamino)butan-2-yl 3-methyl-1-benzofuran-2-carboxylate;hydrochloride
SMILESCc1c(C(=O)OC(C)CCN(C)C)oc2ccccc12.Cl
InChIInChI=1S/C16H21NO3.ClH/c1-11(9-10-17(3)4)19-16(18)15-12(2)13-7-5-6-8-14(13)20-15;/h5-8,11H,9-10H2,1-4H3;1H
InChIKeyNYNJRBVGMKXCBR-UHFFFAOYSA-N
XLogP3.66
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)butan-2-yl 3-methyl-1-benzofuran-2-carboxylate;hydrochloride?
The IUPAC name of 4-(dimethylamino)butan-2-yl 3-methyl-1-benzofuran-2-carboxylate;hydrochloride (CID 6602579) is 4-(dimethylamino)butan-2-yl 3-methyl-1-benzofuran-2-carboxylate;hydrochloride.
What is the SMILES notation for 4-(dimethylamino)butan-2-yl 3-methyl-1-benzofuran-2-carboxylate;hydrochloride?
The canonical SMILES for 4-(dimethylamino)butan-2-yl 3-methyl-1-benzofuran-2-carboxylate;hydrochloride is Cc1c(C(=O)OC(C)CCN(C)C)oc2ccccc12.Cl.
What is the InChIKey of 4-(dimethylamino)butan-2-yl 3-methyl-1-benzofuran-2-carboxylate;hydrochloride?
The InChIKey is NYNJRBVGMKXCBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3.ClH/c1-11(9-10-17(3)4)19-16(18)15-12(2)13-7-5-6-8-14(13)20-15;/h5-8,11H,9-10H2,1-4H3;1H.
What are the key properties of 4-(dimethylamino)butan-2-yl 3-methyl-1-benzofuran-2-carboxylate;hydrochloride?
4-(dimethylamino)butan-2-yl 3-methyl-1-benzofuran-2-carboxylate;hydrochloride has a molecular weight of 311.81 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)butan-2-yl 3-methyl-1-benzofuran-2-carboxylate;hydrochloride is sourced from PubChem (CID 6602579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).