methyl 4-[[2-[1-(methylamino)ethyl]pyrrol-1-yl]methyl]benzoate

C16H20N2O2 — CID 79102044

IUPACmethyl 4-[[2-[1-(methylamino)ethyl]pyrrol-1-yl]methyl]benzoate
SMILESCNC(C)c1cccn1Cc1ccc(C(=O)OC)cc1
InChIInChI=1S/C16H20N2O2/c1-12(17-2)15-5-4-10-18(15)11-13-6-8-14(9-7-13)16(19)20-3/h4-10,12,17H,11H2,1-3H3
InChIKeyJJIFXWIAISNNPU-UHFFFAOYSA-N
MW272.35 g/mol
LogP2.60
Rot. Bonds5

About methyl 4-[[2-[1-(methylamino)ethyl]pyrrol-1-yl]methyl]benzoate

methyl 4-[[2-[1-(methylamino)ethyl]pyrrol-1-yl]methyl]benzoate (PubChem CID 79102044) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is methyl 4-[[2-[1-(methylamino)ethyl]pyrrol-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[1-(methylamino)ethyl]pyrrol-1-yl]methyl]benzoate
PubChem CID79102044
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Namemethyl 4-[[2-[1-(methylamino)ethyl]pyrrol-1-yl]methyl]benzoate
SMILESCNC(C)c1cccn1Cc1ccc(C(=O)OC)cc1
InChIInChI=1S/C16H20N2O2/c1-12(17-2)15-5-4-10-18(15)11-13-6-8-14(9-7-13)16(19)20-3/h4-10,12,17H,11H2,1-3H3
InChIKeyJJIFXWIAISNNPU-UHFFFAOYSA-N
XLogP2.60
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-N-methylethanamine
CID 79102847
methyl 4-[(2-oxo-1-pyridinyl)methyl]benzoate
CID 28833817
methyl 4-(2-methoxypropyl)benzoate
CID 57294671
1-[1-[(5-bromo-2-methoxyphenyl)methyl]pyrrol-2-yl]-N-methylethanamine
CID 79102049
1-[1-[(4-bromophenyl)methyl]pyrrol-2-yl]-N-ethylethanamine
CID 79102060
methyl 4-[(4-methyl-6-oxopyrimidin-1-yl)methyl]benzoate
CID 61224361
methyl 4-[[(2S)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]carbamoyl]benzoate
CID 95982482
methyl 4-[(3-methylindol-1-yl)methyl]benzoate
CID 43316679
methyl 4-[[2-(trichloromethyl)imidazol-1-yl]methyl]benzoate
CID 82561237
methyl 4-[[3-[(R)-methylsulfinyl]-1,2,4-triazol-4-yl]methyl]benzoate
CID 96525701
methyl 4-(1,2,4-triazol-4-ylmethyl)benzoate
CID 56737284
methyl 4-[[4-(2-phenoxypropyl)piperazin-1-yl]methyl]benzoate
CID 54506508

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[1-(methylamino)ethyl]pyrrol-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[2-[1-(methylamino)ethyl]pyrrol-1-yl]methyl]benzoate (CID 79102044) is methyl 4-[[2-[1-(methylamino)ethyl]pyrrol-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[2-[1-(methylamino)ethyl]pyrrol-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[2-[1-(methylamino)ethyl]pyrrol-1-yl]methyl]benzoate is CNC(C)c1cccn1Cc1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[[2-[1-(methylamino)ethyl]pyrrol-1-yl]methyl]benzoate?
The InChIKey is JJIFXWIAISNNPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-12(17-2)15-5-4-10-18(15)11-13-6-8-14(9-7-13)16(19)20-3/h4-10,12,17H,11H2,1-3H3.
What are the key properties of methyl 4-[[2-[1-(methylamino)ethyl]pyrrol-1-yl]methyl]benzoate?
methyl 4-[[2-[1-(methylamino)ethyl]pyrrol-1-yl]methyl]benzoate has a molecular weight of 272.35 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[1-(methylamino)ethyl]pyrrol-1-yl]methyl]benzoate is sourced from PubChem (CID 79102044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).