ethyl 2-[[2-[3-(aminomethyl)anilino]-2-oxoethyl]-methylamino]acetate

C14H21N3O3 — CID 63380543

IUPACethyl 2-[[2-[3-(aminomethyl)anilino]-2-oxoethyl]-methylamino]acetate
SMILESCCOC(=O)CN(C)CC(=O)Nc1cccc(CN)c1
InChIInChI=1S/C14H21N3O3/c1-3-20-14(19)10-17(2)9-13(18)16-12-6-4-5-11(7-12)8-15/h4-7H,3,8-10,15H2,1-2H3,(H,16,18)
InChIKeyORFLOJVCCXXLRQ-UHFFFAOYSA-N
MW279.34 g/mol
LogP0.58
Rot. Bonds7

About ethyl 2-[[2-[3-(aminomethyl)anilino]-2-oxoethyl]-methylamino]acetate

ethyl 2-[[2-[3-(aminomethyl)anilino]-2-oxoethyl]-methylamino]acetate (PubChem CID 63380543) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is ethyl 2-[[2-[3-(aminomethyl)anilino]-2-oxoethyl]-methylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-[3-(aminomethyl)anilino]-2-oxoethyl]-methylamino]acetate
PubChem CID63380543
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Nameethyl 2-[[2-[3-(aminomethyl)anilino]-2-oxoethyl]-methylamino]acetate
SMILESCCOC(=O)CN(C)CC(=O)Nc1cccc(CN)c1
InChIInChI=1S/C14H21N3O3/c1-3-20-14(19)10-17(2)9-13(18)16-12-6-4-5-11(7-12)8-15/h4-7H,3,8-10,15H2,1-2H3,(H,16,18)
InChIKeyORFLOJVCCXXLRQ-UHFFFAOYSA-N
XLogP0.58
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[[3-(aminomethyl)phenyl]methyl-methylamino]acetate
CID 63380673
N-[3-(aminomethyl)phenyl]-2-(diethylamino)acetamide
CID 16779439
N-[3-(aminomethyl)phenyl]-2-[3-(dimethylamino)propyl-methylamino]acetamide
CID 63694626
methyl 2-[[2-[4-(aminomethyl)anilino]-2-oxoethyl]-methylamino]acetate
CID 63383294
N-[3-(aminomethyl)phenyl]-3-[[2-(dimethylamino)-2-oxoethyl]-methylamino]propanamide
CID 43374708
N-[3-(aminomethyl)phenyl]-2-[furan-3-ylmethyl(methyl)amino]acetamide
CID 61422115
N-[3-(aminomethyl)phenyl]-2-[methyl(3-methylbutan-2-yl)amino]acetamide
CID 43569718
N-[3-(aminomethyl)phenyl]-2-[ethyl(2-hydroxyethyl)amino]acetamide
CID 54879755
N-[3-(aminomethyl)phenyl]-2-[butan-2-yl(ethyl)amino]acetamide
CID 43274235
N-[3-(aminomethyl)phenyl]-2-[cyclohexyl(methyl)amino]acetamide
CID 16782283
ethyl 2-[2-[3-(aminomethyl)phenoxy]ethyl-methylamino]acetate
CID 63380820
N-(3-ethylphenyl)-2-[methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]acetamide
CID 9339495

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[3-(aminomethyl)anilino]-2-oxoethyl]-methylamino]acetate?
The IUPAC name of ethyl 2-[[2-[3-(aminomethyl)anilino]-2-oxoethyl]-methylamino]acetate (CID 63380543) is ethyl 2-[[2-[3-(aminomethyl)anilino]-2-oxoethyl]-methylamino]acetate.
What is the SMILES notation for ethyl 2-[[2-[3-(aminomethyl)anilino]-2-oxoethyl]-methylamino]acetate?
The canonical SMILES for ethyl 2-[[2-[3-(aminomethyl)anilino]-2-oxoethyl]-methylamino]acetate is CCOC(=O)CN(C)CC(=O)Nc1cccc(CN)c1.
What is the InChIKey of ethyl 2-[[2-[3-(aminomethyl)anilino]-2-oxoethyl]-methylamino]acetate?
The InChIKey is ORFLOJVCCXXLRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-3-20-14(19)10-17(2)9-13(18)16-12-6-4-5-11(7-12)8-15/h4-7H,3,8-10,15H2,1-2H3,(H,16,18).
What are the key properties of ethyl 2-[[2-[3-(aminomethyl)anilino]-2-oxoethyl]-methylamino]acetate?
ethyl 2-[[2-[3-(aminomethyl)anilino]-2-oxoethyl]-methylamino]acetate has a molecular weight of 279.34 g/mol, XLogP of 0.58, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[3-(aminomethyl)anilino]-2-oxoethyl]-methylamino]acetate is sourced from PubChem (CID 63380543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).