N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide;hydrochloride

C13H14ClNO2 — CID 143612119

IUPACN-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide;hydrochloride
SMILESC=CC(=O)NCc1oc2ccccc2c1C.Cl
InChIInChI=1S/C13H13NO2.ClH/c1-3-13(15)14-8-12-9(2)10-6-4-5-7-11(10)16-12;/h3-7H,1,8H2,2H3,(H,14,15);1H
InChIKeyZOVIUEBUYUOFLS-UHFFFAOYSA-N
MW251.71 g/mol
LogP2.97
Rot. Bonds3

About N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide;hydrochloride

N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide;hydrochloride (PubChem CID 143612119) has the molecular formula C13H14ClNO2 and a molecular weight of 251.71 g/mol. Its IUPAC name is N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide;hydrochloride.

Molecular Properties

Compound NameN-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide;hydrochloride
PubChem CID143612119
Molecular FormulaC13H14ClNO2
Molecular Weight251.71 g/mol
Exact Mass251.07
IUPAC NameN-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide;hydrochloride
SMILESC=CC(=O)NCc1oc2ccccc2c1C.Cl
InChIInChI=1S/C13H13NO2.ClH/c1-3-13(15)14-8-12-9(2)10-6-4-5-7-11(10)16-12;/h3-7H,1,8H2,2H3,(H,14,15);1H
InChIKeyZOVIUEBUYUOFLS-UHFFFAOYSA-N
XLogP2.97
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.71
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-[(3-methyl-1-benzofuran-2-yl)methyl]acetamide
CID 83620719
2-(cyclopropylmethylamino)-N-[(3-methyl-1-benzofuran-2-yl)methyl]acetamide;hydrochloride
CID 119789569
1-amino-N-[(3-methyl-1-benzofuran-2-yl)methyl]cyclohexane-1-carboxamide;hydrochloride
CID 119327004
2-(2-methoxyethylamino)-N-[(3-methyl-1-benzofuran-2-yl)methyl]acetamide;hydrochloride
CID 119789587
1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[(4-methylsulfanylphenyl)methyl]urea
CID 86960098
2-amino-2-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]pentanamide
CID 119789592
3-amino-N-[(3-methyl-1-benzofuran-2-yl)methyl]cyclopentane-1-carboxamide;hydrochloride
CID 119789555
4-hydroxy-N-[(3-methyl-1-benzofuran-2-yl)methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119789564
1-(4-hydroxy-2-methylpentyl)-3-[(3-methyl-1-benzofuran-2-yl)methyl]urea
CID 111455542
N-[(3-methyl-1-benzofuran-2-yl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 70734151
1,1,2-trimethyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide
CID 111603498
3-(difluoromethylsulfanyl)-N-[(3-methyl-1-benzofuran-2-yl)methyl]thiophene-2-carboxamide
CID 86954319

Frequently Asked Questions

What is the IUPAC name of N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide;hydrochloride?
The IUPAC name of N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide;hydrochloride (CID 143612119) is N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide;hydrochloride.
What is the SMILES notation for N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide;hydrochloride?
The canonical SMILES for N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide;hydrochloride is C=CC(=O)NCc1oc2ccccc2c1C.Cl.
What is the InChIKey of N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide;hydrochloride?
The InChIKey is ZOVIUEBUYUOFLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2.ClH/c1-3-13(15)14-8-12-9(2)10-6-4-5-7-11(10)16-12;/h3-7H,1,8H2,2H3,(H,14,15);1H.
What are the key properties of N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide;hydrochloride?
N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide;hydrochloride has a molecular weight of 251.71 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide;hydrochloride is sourced from PubChem (CID 143612119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).