3-(dimethylamino)propyl 1-benzofuran-2-carboxylate;hydrochloride

C14H18ClNO3 — CID 2913774

IUPAC3-(dimethylamino)propyl 1-benzofuran-2-carboxylate;hydrochloride
SMILESCN(C)CCCOC(=O)c1cc2ccccc2o1.Cl
InChIInChI=1S/C14H17NO3.ClH/c1-15(2)8-5-9-17-14(16)13-10-11-6-3-4-7-12(11)18-13;/h3-4,6-7,10H,5,8-9H2,1-2H3;1H
InChIKeyMRXXEECDFKJVHZ-UHFFFAOYSA-N
MW283.75 g/mol
LogP2.96
Rot. Bonds5

About 3-(dimethylamino)propyl 1-benzofuran-2-carboxylate;hydrochloride

3-(dimethylamino)propyl 1-benzofuran-2-carboxylate;hydrochloride (PubChem CID 2913774) has the molecular formula C14H18ClNO3 and a molecular weight of 283.75 g/mol. Its IUPAC name is 3-(dimethylamino)propyl 1-benzofuran-2-carboxylate;hydrochloride.

Molecular Properties

Compound Name3-(dimethylamino)propyl 1-benzofuran-2-carboxylate;hydrochloride
PubChem CID2913774
Molecular FormulaC14H18ClNO3
Molecular Weight283.75 g/mol
Exact Mass283.10
IUPAC Name3-(dimethylamino)propyl 1-benzofuran-2-carboxylate;hydrochloride
SMILESCN(C)CCCOC(=O)c1cc2ccccc2o1.Cl
InChIInChI=1S/C14H17NO3.ClH/c1-15(2)8-5-9-17-14(16)13-10-11-6-3-4-7-12(11)18-13;/h3-4,6-7,10H,5,8-9H2,1-2H3;1H
InChIKeyMRXXEECDFKJVHZ-UHFFFAOYSA-N
XLogP2.96
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.75
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)propyl 1-benzofuran-2-carboxylate;hydrochloride?
The IUPAC name of 3-(dimethylamino)propyl 1-benzofuran-2-carboxylate;hydrochloride (CID 2913774) is 3-(dimethylamino)propyl 1-benzofuran-2-carboxylate;hydrochloride.
What is the SMILES notation for 3-(dimethylamino)propyl 1-benzofuran-2-carboxylate;hydrochloride?
The canonical SMILES for 3-(dimethylamino)propyl 1-benzofuran-2-carboxylate;hydrochloride is CN(C)CCCOC(=O)c1cc2ccccc2o1.Cl.
What is the InChIKey of 3-(dimethylamino)propyl 1-benzofuran-2-carboxylate;hydrochloride?
The InChIKey is MRXXEECDFKJVHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3.ClH/c1-15(2)8-5-9-17-14(16)13-10-11-6-3-4-7-12(11)18-13;/h3-4,6-7,10H,5,8-9H2,1-2H3;1H.
What are the key properties of 3-(dimethylamino)propyl 1-benzofuran-2-carboxylate;hydrochloride?
3-(dimethylamino)propyl 1-benzofuran-2-carboxylate;hydrochloride has a molecular weight of 283.75 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)propyl 1-benzofuran-2-carboxylate;hydrochloride is sourced from PubChem (CID 2913774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).