methyl 3-[3-(dimethylamino)propyl-ethylamino]-2-(ethylamino)propanoate

C13H29N3O2 — CID 102996557

IUPACmethyl 3-[3-(dimethylamino)propyl-ethylamino]-2-(ethylamino)propanoate
SMILESCCNC(CN(CC)CCCN(C)C)C(=O)OC
InChIInChI=1S/C13H29N3O2/c1-6-14-12(13(17)18-5)11-16(7-2)10-8-9-15(3)4/h12,14H,6-11H2,1-5H3
InChIKeyHWZJMJHVBQDLES-UHFFFAOYSA-N
MW259.39 g/mol
LogP0.41
Rot. Bonds10

About methyl 3-[3-(dimethylamino)propyl-ethylamino]-2-(ethylamino)propanoate

methyl 3-[3-(dimethylamino)propyl-ethylamino]-2-(ethylamino)propanoate (PubChem CID 102996557) has the molecular formula C13H29N3O2 and a molecular weight of 259.39 g/mol. Its IUPAC name is methyl 3-[3-(dimethylamino)propyl-ethylamino]-2-(ethylamino)propanoate.

Molecular Properties

Compound Namemethyl 3-[3-(dimethylamino)propyl-ethylamino]-2-(ethylamino)propanoate
PubChem CID102996557
Molecular FormulaC13H29N3O2
Molecular Weight259.39 g/mol
Exact Mass259.23
IUPAC Namemethyl 3-[3-(dimethylamino)propyl-ethylamino]-2-(ethylamino)propanoate
SMILESCCNC(CN(CC)CCCN(C)C)C(=O)OC
InChIInChI=1S/C13H29N3O2/c1-6-14-12(13(17)18-5)11-16(7-2)10-8-9-15(3)4/h12,14H,6-11H2,1-5H3
InChIKeyHWZJMJHVBQDLES-UHFFFAOYSA-N
XLogP0.41
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.39
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[2-(dimethylamino)ethyl-methylamino]-2-(ethylamino)propanoate
CID 63699450
1-N-[3-(dimethylamino)propyl]-1-N,2-N-diethylbutane-1,2-diamine
CID 102992396
methyl 2-[3-(diethylamino)propylamino]butanoate
CID 115352179
methyl 3-[2-ethoxyethyl(ethyl)amino]-2-(methylamino)propanoate
CID 63690523
3-[3-(diethylamino)propyl-ethylamino]-2-(propylamino)propanamide
CID 102996641
methyl 4-[ethyl(2-methylpropyl)amino]-2-(methylamino)butanoate
CID 63029585
methyl 2-(ethylamino)-4-[ethyl(2,2,2-trifluoroethyl)amino]butanoate
CID 63053198
methyl 2-acetamido-3-[ethyl(2-methoxyethyl)amino]propanoate
CID 65475175
ethyl 4-(dimethylamino)-2-(ethylamino)butanoate
CID 63028800
ethyl 3-[bis(3-methylbutyl)amino]-2-(ethylamino)propanoate
CID 107870945
methyl 2-(ethylamino)-3-[methyl(2-phenylethyl)amino]propanoate
CID 65487284
methyl 4-(dimethylamino)-2-(propylamino)butanoate
CID 63027229

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(dimethylamino)propyl-ethylamino]-2-(ethylamino)propanoate?
The IUPAC name of methyl 3-[3-(dimethylamino)propyl-ethylamino]-2-(ethylamino)propanoate (CID 102996557) is methyl 3-[3-(dimethylamino)propyl-ethylamino]-2-(ethylamino)propanoate.
What is the SMILES notation for methyl 3-[3-(dimethylamino)propyl-ethylamino]-2-(ethylamino)propanoate?
The canonical SMILES for methyl 3-[3-(dimethylamino)propyl-ethylamino]-2-(ethylamino)propanoate is CCNC(CN(CC)CCCN(C)C)C(=O)OC.
What is the InChIKey of methyl 3-[3-(dimethylamino)propyl-ethylamino]-2-(ethylamino)propanoate?
The InChIKey is HWZJMJHVBQDLES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29N3O2/c1-6-14-12(13(17)18-5)11-16(7-2)10-8-9-15(3)4/h12,14H,6-11H2,1-5H3.
What are the key properties of methyl 3-[3-(dimethylamino)propyl-ethylamino]-2-(ethylamino)propanoate?
methyl 3-[3-(dimethylamino)propyl-ethylamino]-2-(ethylamino)propanoate has a molecular weight of 259.39 g/mol, XLogP of 0.41, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(dimethylamino)propyl-ethylamino]-2-(ethylamino)propanoate is sourced from PubChem (CID 102996557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).