methyl 2-[2-aminoethyl(cyclohepta-1,4,6-trien-1-ylmethyl)amino]acetate

C13H20N2O2 — CID 142825359

IUPACmethyl 2-[2-aminoethyl(cyclohepta-1,4,6-trien-1-ylmethyl)amino]acetate
SMILESCOC(=O)CN(CCN)CC1=CCC=CC=C1
InChIInChI=1S/C13H20N2O2/c1-17-13(16)11-15(9-8-14)10-12-6-4-2-3-5-7-12/h2-4,6-7H,5,8-11,14H2,1H3
InChIKeyLBZJDDUHJSFVFR-UHFFFAOYSA-N
MW236.31 g/mol
LogP0.86
Rot. Bonds6

About methyl 2-[2-aminoethyl(cyclohepta-1,4,6-trien-1-ylmethyl)amino]acetate

methyl 2-[2-aminoethyl(cyclohepta-1,4,6-trien-1-ylmethyl)amino]acetate (PubChem CID 142825359) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is methyl 2-[2-aminoethyl(cyclohepta-1,4,6-trien-1-ylmethyl)amino]acetate.

Molecular Properties

Compound Namemethyl 2-[2-aminoethyl(cyclohepta-1,4,6-trien-1-ylmethyl)amino]acetate
PubChem CID142825359
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Namemethyl 2-[2-aminoethyl(cyclohepta-1,4,6-trien-1-ylmethyl)amino]acetate
SMILESCOC(=O)CN(CCN)CC1=CCC=CC=C1
InChIInChI=1S/C13H20N2O2/c1-17-13(16)11-15(9-8-14)10-12-6-4-2-3-5-7-12/h2-4,6-7H,5,8-11,14H2,1H3
InChIKeyLBZJDDUHJSFVFR-UHFFFAOYSA-N
XLogP0.86
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-aminoethyl(cyclohepta-1,4,6-trien-1-ylmethyl)amino]acetate?
The IUPAC name of methyl 2-[2-aminoethyl(cyclohepta-1,4,6-trien-1-ylmethyl)amino]acetate (CID 142825359) is methyl 2-[2-aminoethyl(cyclohepta-1,4,6-trien-1-ylmethyl)amino]acetate.
What is the SMILES notation for methyl 2-[2-aminoethyl(cyclohepta-1,4,6-trien-1-ylmethyl)amino]acetate?
The canonical SMILES for methyl 2-[2-aminoethyl(cyclohepta-1,4,6-trien-1-ylmethyl)amino]acetate is COC(=O)CN(CCN)CC1=CCC=CC=C1.
What is the InChIKey of methyl 2-[2-aminoethyl(cyclohepta-1,4,6-trien-1-ylmethyl)amino]acetate?
The InChIKey is LBZJDDUHJSFVFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-17-13(16)11-15(9-8-14)10-12-6-4-2-3-5-7-12/h2-4,6-7H,5,8-11,14H2,1H3.
What are the key properties of methyl 2-[2-aminoethyl(cyclohepta-1,4,6-trien-1-ylmethyl)amino]acetate?
methyl 2-[2-aminoethyl(cyclohepta-1,4,6-trien-1-ylmethyl)amino]acetate has a molecular weight of 236.31 g/mol, XLogP of 0.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-aminoethyl(cyclohepta-1,4,6-trien-1-ylmethyl)amino]acetate is sourced from PubChem (CID 142825359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).