methyl 2-methyl-3-[methyl-[2-(3-methylbutoxy)ethyl]amino]propanoate

C13H27NO3 — CID 61066835

IUPACmethyl 2-methyl-3-[methyl-[2-(3-methylbutoxy)ethyl]amino]propanoate
SMILESCOC(=O)C(C)CN(C)CCOCCC(C)C
InChIInChI=1S/C13H27NO3/c1-11(2)6-8-17-9-7-14(4)10-12(3)13(15)16-5/h11-12H,6-10H2,1-5H3
InChIKeyHPPZJHRJBHQCIQ-UHFFFAOYSA-N
MW245.36 g/mol
LogP1.79
Rot. Bonds9

About methyl 2-methyl-3-[methyl-[2-(3-methylbutoxy)ethyl]amino]propanoate

methyl 2-methyl-3-[methyl-[2-(3-methylbutoxy)ethyl]amino]propanoate (PubChem CID 61066835) has the molecular formula C13H27NO3 and a molecular weight of 245.36 g/mol. Its IUPAC name is methyl 2-methyl-3-[methyl-[2-(3-methylbutoxy)ethyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 2-methyl-3-[methyl-[2-(3-methylbutoxy)ethyl]amino]propanoate
PubChem CID61066835
Molecular FormulaC13H27NO3
Molecular Weight245.36 g/mol
Exact Mass245.20
IUPAC Namemethyl 2-methyl-3-[methyl-[2-(3-methylbutoxy)ethyl]amino]propanoate
SMILESCOC(=O)C(C)CN(C)CCOCCC(C)C
InChIInChI=1S/C13H27NO3/c1-11(2)6-8-17-9-7-14(4)10-12(3)13(15)16-5/h11-12H,6-10H2,1-5H3
InChIKeyHPPZJHRJBHQCIQ-UHFFFAOYSA-N
XLogP1.79
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.36
LogP ≤ 51.79
H-Bond Donors ≤ 50
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-3-[methyl(4-methylpentyl)amino]propanoate
CID 83160882
2-[methyl-[2-(3-methylbutoxy)ethyl]amino]acetic acid
CID 61484389
methyl 2-methyl-3-[methyl(octyl)amino]propanoate
CID 62011879
methyl 3-[2-(3,5-dimethylphenoxy)ethyl-methylamino]-2-methylpropanoate
CID 60682012
3-[methyl-[2-(3-methylbutoxy)ethyl]amino]propanethioamide
CID 61484284
methyl 3-[but-2-enyl(methyl)amino]-2-methylpropanoate
CID 76886619
methyl 3-[2-(2-methoxyphenoxy)ethyl-methylamino]-2-methylpropanoate
CID 60965015
methyl 3-[2-(4-fluorophenoxy)ethyl-methylamino]-2-methylpropanoate
CID 60681956
methyl 3-[[3-[3-aminopropyl(methyl)amino]-3-oxopropyl]-methylamino]-2-methylpropanoate
CID 55183278
methyl 3-[2-methoxyethyl-[2-(3-methylbutoxy)ethyl]amino]propanoate
CID 78960557
methyl 2-methyl-3-[methyl(2-phenylethyl)amino]propanoate
CID 62011888
methyl 3-[bis(2-methoxyethyl)amino]-2-methylpropanoate
CID 60649296

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-[methyl-[2-(3-methylbutoxy)ethyl]amino]propanoate?
The IUPAC name of methyl 2-methyl-3-[methyl-[2-(3-methylbutoxy)ethyl]amino]propanoate (CID 61066835) is methyl 2-methyl-3-[methyl-[2-(3-methylbutoxy)ethyl]amino]propanoate.
What is the SMILES notation for methyl 2-methyl-3-[methyl-[2-(3-methylbutoxy)ethyl]amino]propanoate?
The canonical SMILES for methyl 2-methyl-3-[methyl-[2-(3-methylbutoxy)ethyl]amino]propanoate is COC(=O)C(C)CN(C)CCOCCC(C)C.
What is the InChIKey of methyl 2-methyl-3-[methyl-[2-(3-methylbutoxy)ethyl]amino]propanoate?
The InChIKey is HPPZJHRJBHQCIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO3/c1-11(2)6-8-17-9-7-14(4)10-12(3)13(15)16-5/h11-12H,6-10H2,1-5H3.
What are the key properties of methyl 2-methyl-3-[methyl-[2-(3-methylbutoxy)ethyl]amino]propanoate?
methyl 2-methyl-3-[methyl-[2-(3-methylbutoxy)ethyl]amino]propanoate has a molecular weight of 245.36 g/mol, XLogP of 1.79, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-[methyl-[2-(3-methylbutoxy)ethyl]amino]propanoate is sourced from PubChem (CID 61066835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).