methyl 3-[[methyl-[(5-methyl-1,2-dihydropyrrol-5-yl)methyl]amino]methyl]benzoate;dihydrochloride

C16H24Cl2N2O2 — CID 167864686

IUPACmethyl 3-[[methyl-[(5-methyl-1,2-dihydropyrrol-5-yl)methyl]amino]methyl]benzoate;dihydrochloride
SMILESCOC(=O)c1cccc(CN(C)CC2(C)C=CCN2)c1.Cl.Cl
InChIInChI=1S/C16H22N2O2.2ClH/c1-16(8-5-9-17-16)12-18(2)11-13-6-4-7-14(10-13)15(19)20-3;;/h4-8,10,17H,9,11-12H2,1-3H3;2*1H
InChIKeyCXUXILUQPKLEDY-UHFFFAOYSA-N
MW347.29 g/mol
LogP2.67
Rot. Bonds5

About methyl 3-[[methyl-[(5-methyl-1,2-dihydropyrrol-5-yl)methyl]amino]methyl]benzoate;dihydrochloride

methyl 3-[[methyl-[(5-methyl-1,2-dihydropyrrol-5-yl)methyl]amino]methyl]benzoate;dihydrochloride (PubChem CID 167864686) has the molecular formula C16H24Cl2N2O2 and a molecular weight of 347.29 g/mol. Its IUPAC name is methyl 3-[[methyl-[(5-methyl-1,2-dihydropyrrol-5-yl)methyl]amino]methyl]benzoate;dihydrochloride.

Molecular Properties

Compound Namemethyl 3-[[methyl-[(5-methyl-1,2-dihydropyrrol-5-yl)methyl]amino]methyl]benzoate;dihydrochloride
PubChem CID167864686
Molecular FormulaC16H24Cl2N2O2
Molecular Weight347.29 g/mol
Exact Mass346.12
IUPAC Namemethyl 3-[[methyl-[(5-methyl-1,2-dihydropyrrol-5-yl)methyl]amino]methyl]benzoate;dihydrochloride
SMILESCOC(=O)c1cccc(CN(C)CC2(C)C=CCN2)c1.Cl.Cl
InChIInChI=1S/C16H22N2O2.2ClH/c1-16(8-5-9-17-16)12-18(2)11-13-6-4-7-14(10-13)15(19)20-3;;/h4-8,10,17H,9,11-12H2,1-3H3;2*1H
InChIKeyCXUXILUQPKLEDY-UHFFFAOYSA-N
XLogP2.67
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.29
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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methyl 3-[2-(methylamino)ethyl]benzoate
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methyl 3-(hydrazinylmethyl)benzoate;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[methyl-[(5-methyl-1,2-dihydropyrrol-5-yl)methyl]amino]methyl]benzoate;dihydrochloride?
The IUPAC name of methyl 3-[[methyl-[(5-methyl-1,2-dihydropyrrol-5-yl)methyl]amino]methyl]benzoate;dihydrochloride (CID 167864686) is methyl 3-[[methyl-[(5-methyl-1,2-dihydropyrrol-5-yl)methyl]amino]methyl]benzoate;dihydrochloride.
What is the SMILES notation for methyl 3-[[methyl-[(5-methyl-1,2-dihydropyrrol-5-yl)methyl]amino]methyl]benzoate;dihydrochloride?
The canonical SMILES for methyl 3-[[methyl-[(5-methyl-1,2-dihydropyrrol-5-yl)methyl]amino]methyl]benzoate;dihydrochloride is COC(=O)c1cccc(CN(C)CC2(C)C=CCN2)c1.Cl.Cl.
What is the InChIKey of methyl 3-[[methyl-[(5-methyl-1,2-dihydropyrrol-5-yl)methyl]amino]methyl]benzoate;dihydrochloride?
The InChIKey is CXUXILUQPKLEDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2.2ClH/c1-16(8-5-9-17-16)12-18(2)11-13-6-4-7-14(10-13)15(19)20-3;;/h4-8,10,17H,9,11-12H2,1-3H3;2*1H.
What are the key properties of methyl 3-[[methyl-[(5-methyl-1,2-dihydropyrrol-5-yl)methyl]amino]methyl]benzoate;dihydrochloride?
methyl 3-[[methyl-[(5-methyl-1,2-dihydropyrrol-5-yl)methyl]amino]methyl]benzoate;dihydrochloride has a molecular weight of 347.29 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[methyl-[(5-methyl-1,2-dihydropyrrol-5-yl)methyl]amino]methyl]benzoate;dihydrochloride is sourced from PubChem (CID 167864686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).