methyl 4-[5-[(2-hydroxyethylamino)methyl]furan-2-yl]benzoate;hydrochloride

C15H18ClNO4 — CID 17332782

IUPACmethyl 4-[5-[(2-hydroxyethylamino)methyl]furan-2-yl]benzoate;hydrochloride
SMILESCOC(=O)c1ccc(-c2ccc(CNCCO)o2)cc1.Cl
InChIInChI=1S/C15H17NO4.ClH/c1-19-15(18)12-4-2-11(3-5-12)14-7-6-13(20-14)10-16-8-9-17;/h2-7,16-17H,8-10H2,1H3;1H
InChIKeyMIFXALOWJGTTFE-UHFFFAOYSA-N
MW311.77 g/mol
LogP2.24
Rot. Bonds6

About methyl 4-[5-[(2-hydroxyethylamino)methyl]furan-2-yl]benzoate;hydrochloride

methyl 4-[5-[(2-hydroxyethylamino)methyl]furan-2-yl]benzoate;hydrochloride (PubChem CID 17332782) has the molecular formula C15H18ClNO4 and a molecular weight of 311.77 g/mol. Its IUPAC name is methyl 4-[5-[(2-hydroxyethylamino)methyl]furan-2-yl]benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-[5-[(2-hydroxyethylamino)methyl]furan-2-yl]benzoate;hydrochloride
PubChem CID17332782
Molecular FormulaC15H18ClNO4
Molecular Weight311.77 g/mol
Exact Mass311.09
IUPAC Namemethyl 4-[5-[(2-hydroxyethylamino)methyl]furan-2-yl]benzoate;hydrochloride
SMILESCOC(=O)c1ccc(-c2ccc(CNCCO)o2)cc1.Cl
InChIInChI=1S/C15H17NO4.ClH/c1-19-15(18)12-4-2-11(3-5-12)14-7-6-13(20-14)10-16-8-9-17;/h2-7,16-17H,8-10H2,1H3;1H
InChIKeyMIFXALOWJGTTFE-UHFFFAOYSA-N
XLogP2.24
TPSA71.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.77
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[5-[(2-methoxyethylamino)methyl]furan-2-yl]benzoate;dihydrochloride
CID 17332913
methyl 4-[5-[[[(2S)-2-hydroxypropyl]amino]methyl]furan-2-yl]benzoate
CID 8636670
methyl 4-[5-[(hexylamino)methyl]furan-2-yl]benzoate
CID 4724301
methyl 4-[5-[[(4-methoxyphenyl)methylamino]methyl]furan-2-yl]benzoate;hydrochloride
CID 17332933
methyl 4-[5-[(pyridin-4-ylmethylamino)methyl]furan-2-yl]benzoate;hydrochloride
CID 17332875
methyl 4-[5-[[(2-chlorophenyl)methylamino]methyl]furan-2-yl]benzoate
CID 4724267
ethyl 4-[5-[[2-(2-hydroxypropylamino)ethylamino]methyl]furan-2-yl]benzoate;dihydrochloride
CID 17331156
methyl 4-[5-[[[(2S)-oxolan-2-yl]methylamino]methyl]furan-2-yl]benzoate
CID 8636615
2-[2-[[5-(4-chlorophenyl)furan-2-yl]methylamino]ethylamino]ethanol;dihydrochloride
CID 17332097
ethyl 4-[5-[[2-(diethylamino)ethylamino]methyl]furan-2-yl]benzoate;dihydrochloride
CID 17331159
methyl 4-[5-[[[(1R)-1-phenylethyl]amino]methyl]furan-2-yl]benzoate
CID 8636505
dimethyl 5-[5-[[2-(4-methoxyphenyl)ethylamino]methyl]furan-2-yl]benzene-1,3-dicarboxylate;hydrochloride
CID 17333468

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[(2-hydroxyethylamino)methyl]furan-2-yl]benzoate;hydrochloride?
The IUPAC name of methyl 4-[5-[(2-hydroxyethylamino)methyl]furan-2-yl]benzoate;hydrochloride (CID 17332782) is methyl 4-[5-[(2-hydroxyethylamino)methyl]furan-2-yl]benzoate;hydrochloride.
What is the SMILES notation for methyl 4-[5-[(2-hydroxyethylamino)methyl]furan-2-yl]benzoate;hydrochloride?
The canonical SMILES for methyl 4-[5-[(2-hydroxyethylamino)methyl]furan-2-yl]benzoate;hydrochloride is COC(=O)c1ccc(-c2ccc(CNCCO)o2)cc1.Cl.
What is the InChIKey of methyl 4-[5-[(2-hydroxyethylamino)methyl]furan-2-yl]benzoate;hydrochloride?
The InChIKey is MIFXALOWJGTTFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4.ClH/c1-19-15(18)12-4-2-11(3-5-12)14-7-6-13(20-14)10-16-8-9-17;/h2-7,16-17H,8-10H2,1H3;1H.
What are the key properties of methyl 4-[5-[(2-hydroxyethylamino)methyl]furan-2-yl]benzoate;hydrochloride?
methyl 4-[5-[(2-hydroxyethylamino)methyl]furan-2-yl]benzoate;hydrochloride has a molecular weight of 311.77 g/mol, XLogP of 2.24, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[(2-hydroxyethylamino)methyl]furan-2-yl]benzoate;hydrochloride is sourced from PubChem (CID 17332782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).