methyl 2,2-dimethyl-3-(3-propoxypropylamino)propanoate

C12H25NO3 — CID 82944131

IUPACmethyl 2,2-dimethyl-3-(3-propoxypropylamino)propanoate
SMILESCCCOCCCNCC(C)(C)C(=O)OC
InChIInChI=1S/C12H25NO3/c1-5-8-16-9-6-7-13-10-12(2,3)11(14)15-4/h13H,5-10H2,1-4H3
InChIKeyDYKJNXSBEIDYRQ-UHFFFAOYSA-N
MW231.34 g/mol
LogP1.59
Rot. Bonds9

About methyl 2,2-dimethyl-3-(3-propoxypropylamino)propanoate

methyl 2,2-dimethyl-3-(3-propoxypropylamino)propanoate (PubChem CID 82944131) has the molecular formula C12H25NO3 and a molecular weight of 231.34 g/mol. Its IUPAC name is methyl 2,2-dimethyl-3-(3-propoxypropylamino)propanoate.

Molecular Properties

Compound Namemethyl 2,2-dimethyl-3-(3-propoxypropylamino)propanoate
PubChem CID82944131
Molecular FormulaC12H25NO3
Molecular Weight231.34 g/mol
Exact Mass231.18
IUPAC Namemethyl 2,2-dimethyl-3-(3-propoxypropylamino)propanoate
SMILESCCCOCCCNCC(C)(C)C(=O)OC
InChIInChI=1S/C12H25NO3/c1-5-8-16-9-6-7-13-10-12(2,3)11(14)15-4/h13H,5-10H2,1-4H3
InChIKeyDYKJNXSBEIDYRQ-UHFFFAOYSA-N
XLogP1.59
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 51.59
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 3-butoxy-2,2-dimethylpropanoate
CID 79623220
methyl 2,2-dimethyl-3-(3-methylsulfanylpropylamino)propanoate
CID 79623355
methyl 3-(2-methoxyethylamino)-2,2-dimethylpropanoate
CID 79629121
3-(3-ethoxypropylamino)-2,2-dimethylpropanoic acid
CID 79629719
2-ethyl-2-[(3-propoxypropylamino)methyl]butan-1-ol
CID 82942000
methyl 3-[2-(2-ethoxy-2-oxoethoxy)ethylamino]-2,2-dimethylpropanoate
CID 114283912
1-[3-(2-methoxyethoxy)propylamino]-2-methylbutan-2-ol
CID 104985809
methyl 3-[3-(2-methoxyethoxy)propoxy]-2,2-dimethylpropanoate
CID 103400749
N-[2-(3-propoxypropylamino)ethyl]acetamide
CID 107529829
N-ethyl-2-(3-propoxypropylamino)acetamide
CID 82943813
3-methoxy-3-methyl-N-(3-propoxypropyl)butan-1-amine
CID 103033527
methyl 2-amino-2-methyl-6-(2-propoxyethoxy)hexanoate
CID 63686600

Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dimethyl-3-(3-propoxypropylamino)propanoate?
The IUPAC name of methyl 2,2-dimethyl-3-(3-propoxypropylamino)propanoate (CID 82944131) is methyl 2,2-dimethyl-3-(3-propoxypropylamino)propanoate.
What is the SMILES notation for methyl 2,2-dimethyl-3-(3-propoxypropylamino)propanoate?
The canonical SMILES for methyl 2,2-dimethyl-3-(3-propoxypropylamino)propanoate is CCCOCCCNCC(C)(C)C(=O)OC.
What is the InChIKey of methyl 2,2-dimethyl-3-(3-propoxypropylamino)propanoate?
The InChIKey is DYKJNXSBEIDYRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO3/c1-5-8-16-9-6-7-13-10-12(2,3)11(14)15-4/h13H,5-10H2,1-4H3.
What are the key properties of methyl 2,2-dimethyl-3-(3-propoxypropylamino)propanoate?
methyl 2,2-dimethyl-3-(3-propoxypropylamino)propanoate has a molecular weight of 231.34 g/mol, XLogP of 1.59, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dimethyl-3-(3-propoxypropylamino)propanoate is sourced from PubChem (CID 82944131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).