methyl 2-[2-(dimethylamino)ethylamino]-2-methylheptanoate

C13H28N2O2 — CID 80557685

IUPACmethyl 2-[2-(dimethylamino)ethylamino]-2-methylheptanoate
SMILESCCCCCC(C)(NCCN(C)C)C(=O)OC
InChIInChI=1S/C13H28N2O2/c1-6-7-8-9-13(2,12(16)17-5)14-10-11-15(3)4/h14H,6-11H2,1-5H3
InChIKeyJKGWYBGPDCVXAC-UHFFFAOYSA-N
MW244.38 g/mol
LogP1.65
Rot. Bonds9

About methyl 2-[2-(dimethylamino)ethylamino]-2-methylheptanoate

methyl 2-[2-(dimethylamino)ethylamino]-2-methylheptanoate (PubChem CID 80557685) has the molecular formula C13H28N2O2 and a molecular weight of 244.38 g/mol. Its IUPAC name is methyl 2-[2-(dimethylamino)ethylamino]-2-methylheptanoate.

Molecular Properties

Compound Namemethyl 2-[2-(dimethylamino)ethylamino]-2-methylheptanoate
PubChem CID80557685
Molecular FormulaC13H28N2O2
Molecular Weight244.38 g/mol
Exact Mass244.22
IUPAC Namemethyl 2-[2-(dimethylamino)ethylamino]-2-methylheptanoate
SMILESCCCCCC(C)(NCCN(C)C)C(=O)OC
InChIInChI=1S/C13H28N2O2/c1-6-7-8-9-13(2,12(16)17-5)14-10-11-15(3)4/h14H,6-11H2,1-5H3
InChIKeyJKGWYBGPDCVXAC-UHFFFAOYSA-N
XLogP1.65
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.38
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-methyl-2-(propylamino)octanoate
CID 60796900
methyl 2-(cyclopropylmethylamino)-2-methylnonanoate
CID 54894023
methyl 2-methyl-5-[methyl(2-methylsulfonylethyl)amino]-2-(propylamino)pentanoate
CID 79842102
methyl 2-methyl-2-(propylamino)-5-(3,3,3-trifluoropropoxy)pentanoate
CID 82957801
methyl 2-(ethylamino)-2-methylpentanoate
CID 60788198
methyl 2-(butan-2-ylamino)-2-methylheptanoate
CID 80557745
methyl 5-[3-(dimethylamino)propyl-ethylamino]-2-methyl-2-(methylamino)pentanoate
CID 102996569
methyl 2-[2-(diethylamino)ethylamino]-2-methylbutanoate
CID 60994649
methyl 2-hydroxy-2-methylheptanoate
CID 80558778
azanium methyl 2,2-dimethyloctadecanoate
CID 22238515
methyl 2-hydroxy-2-methylnonanoate
CID 62212880
methyl 2-[2-(dimethylamino)ethylamino]-3-(2-fluorophenyl)-2-methylpropanoate
CID 114832096

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(dimethylamino)ethylamino]-2-methylheptanoate?
The IUPAC name of methyl 2-[2-(dimethylamino)ethylamino]-2-methylheptanoate (CID 80557685) is methyl 2-[2-(dimethylamino)ethylamino]-2-methylheptanoate.
What is the SMILES notation for methyl 2-[2-(dimethylamino)ethylamino]-2-methylheptanoate?
The canonical SMILES for methyl 2-[2-(dimethylamino)ethylamino]-2-methylheptanoate is CCCCCC(C)(NCCN(C)C)C(=O)OC.
What is the InChIKey of methyl 2-[2-(dimethylamino)ethylamino]-2-methylheptanoate?
The InChIKey is JKGWYBGPDCVXAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2O2/c1-6-7-8-9-13(2,12(16)17-5)14-10-11-15(3)4/h14H,6-11H2,1-5H3.
What are the key properties of methyl 2-[2-(dimethylamino)ethylamino]-2-methylheptanoate?
methyl 2-[2-(dimethylamino)ethylamino]-2-methylheptanoate has a molecular weight of 244.38 g/mol, XLogP of 1.65, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(dimethylamino)ethylamino]-2-methylheptanoate is sourced from PubChem (CID 80557685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).