methyl 4-[5-[(2-methoxyethylamino)methyl]furan-2-yl]benzoate;dihydrochloride

C16H21Cl2NO4 — CID 17332913

IUPACmethyl 4-[5-[(2-methoxyethylamino)methyl]furan-2-yl]benzoate;dihydrochloride
SMILESCOCCNCc1ccc(-c2ccc(C(=O)OC)cc2)o1.Cl.Cl
InChIInChI=1S/C16H19NO4.2ClH/c1-19-10-9-17-11-14-7-8-15(21-14)12-3-5-13(6-4-12)16(18)20-2;;/h3-8,17H,9-11H2,1-2H3;2*1H
InChIKeyFPFBRDBMPCDZCJ-UHFFFAOYSA-N
MW362.25 g/mol
LogP3.31
Rot. Bonds7

About methyl 4-[5-[(2-methoxyethylamino)methyl]furan-2-yl]benzoate;dihydrochloride

methyl 4-[5-[(2-methoxyethylamino)methyl]furan-2-yl]benzoate;dihydrochloride (PubChem CID 17332913) has the molecular formula C16H21Cl2NO4 and a molecular weight of 362.25 g/mol. Its IUPAC name is methyl 4-[5-[(2-methoxyethylamino)methyl]furan-2-yl]benzoate;dihydrochloride.

Molecular Properties

Compound Namemethyl 4-[5-[(2-methoxyethylamino)methyl]furan-2-yl]benzoate;dihydrochloride
PubChem CID17332913
Molecular FormulaC16H21Cl2NO4
Molecular Weight362.25 g/mol
Exact Mass361.08
IUPAC Namemethyl 4-[5-[(2-methoxyethylamino)methyl]furan-2-yl]benzoate;dihydrochloride
SMILESCOCCNCc1ccc(-c2ccc(C(=O)OC)cc2)o1.Cl.Cl
InChIInChI=1S/C16H19NO4.2ClH/c1-19-10-9-17-11-14-7-8-15(21-14)12-3-5-13(6-4-12)16(18)20-2;;/h3-8,17H,9-11H2,1-2H3;2*1H
InChIKeyFPFBRDBMPCDZCJ-UHFFFAOYSA-N
XLogP3.31
TPSA60.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.25
LogP ≤ 53.31
H-Bond Donors ≤ 51
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-hydroxyethylamino)methyl]furan-2-yl]benzoate;hydrochloride
CID 17332782
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
1-[4-[5-[(2-methoxyethylamino)methyl]furan-2-yl]phenyl]ethanol;hydrochloride
CID 17333543
methyl 4-[5-[(pyridin-4-ylmethylamino)methyl]furan-2-yl]benzoate;hydrochloride
CID 17332875
methyl 4-[5-[[(4-methoxyphenyl)methylamino]methyl]furan-2-yl]benzoate;hydrochloride
CID 17332933
methyl 4-[5-[[(2-chlorophenyl)methylamino]methyl]furan-2-yl]benzoate
CID 4724267
2-chloro-5-[5-[(2-methoxyethylamino)methyl]furan-2-yl]benzoic acid;hydrochloride
CID 132897703
2-chloro-5-[5-[(2-methoxyethylamino)methyl]furan-2-yl]benzoic acid
CID 51051706
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
ethyl 4-[5-[[2-(diethylamino)ethylamino]methyl]furan-2-yl]benzoate;dihydrochloride
CID 17331159

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[(2-methoxyethylamino)methyl]furan-2-yl]benzoate;dihydrochloride?
The IUPAC name of methyl 4-[5-[(2-methoxyethylamino)methyl]furan-2-yl]benzoate;dihydrochloride (CID 17332913) is methyl 4-[5-[(2-methoxyethylamino)methyl]furan-2-yl]benzoate;dihydrochloride.
What is the SMILES notation for methyl 4-[5-[(2-methoxyethylamino)methyl]furan-2-yl]benzoate;dihydrochloride?
The canonical SMILES for methyl 4-[5-[(2-methoxyethylamino)methyl]furan-2-yl]benzoate;dihydrochloride is COCCNCc1ccc(-c2ccc(C(=O)OC)cc2)o1.Cl.Cl.
What is the InChIKey of methyl 4-[5-[(2-methoxyethylamino)methyl]furan-2-yl]benzoate;dihydrochloride?
The InChIKey is FPFBRDBMPCDZCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4.2ClH/c1-19-10-9-17-11-14-7-8-15(21-14)12-3-5-13(6-4-12)16(18)20-2;;/h3-8,17H,9-11H2,1-2H3;2*1H.
What are the key properties of methyl 4-[5-[(2-methoxyethylamino)methyl]furan-2-yl]benzoate;dihydrochloride?
methyl 4-[5-[(2-methoxyethylamino)methyl]furan-2-yl]benzoate;dihydrochloride has a molecular weight of 362.25 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[(2-methoxyethylamino)methyl]furan-2-yl]benzoate;dihydrochloride is sourced from PubChem (CID 17332913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).