methyl 2-[(3,3-dimethylbutylamino)methyl]butanoate

C12H25NO2 — CID 115253205

IUPACmethyl 2-[(3,3-dimethylbutylamino)methyl]butanoate
SMILESCCC(CNCCC(C)(C)C)C(=O)OC
InChIInChI=1S/C12H25NO2/c1-6-10(11(14)15-5)9-13-8-7-12(2,3)4/h10,13H,6-9H2,1-5H3
InChIKeyDZWCUDHFVCXUCI-UHFFFAOYSA-N
MW215.34 g/mol
LogP2.21
Rot. Bonds6

About methyl 2-[(3,3-dimethylbutylamino)methyl]butanoate

methyl 2-[(3,3-dimethylbutylamino)methyl]butanoate (PubChem CID 115253205) has the molecular formula C12H25NO2 and a molecular weight of 215.34 g/mol. Its IUPAC name is methyl 2-[(3,3-dimethylbutylamino)methyl]butanoate.

Molecular Properties

Compound Namemethyl 2-[(3,3-dimethylbutylamino)methyl]butanoate
PubChem CID115253205
Molecular FormulaC12H25NO2
Molecular Weight215.34 g/mol
Exact Mass215.19
IUPAC Namemethyl 2-[(3,3-dimethylbutylamino)methyl]butanoate
SMILESCCC(CNCCC(C)(C)C)C(=O)OC
InChIInChI=1S/C12H25NO2/c1-6-10(11(14)15-5)9-13-8-7-12(2,3)4/h10,13H,6-9H2,1-5H3
InChIKeyDZWCUDHFVCXUCI-UHFFFAOYSA-N
XLogP2.21
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.34
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(2,2,4-trimethylpentylamino)methyl]butanoate
CID 115253272
methyl 2-[[2-(oxan-4-yl)ethylamino]methyl]butanoate
CID 115253236
methyl 2-[[2-(4-chlorophenyl)ethylamino]methyl]butanoate
CID 115253212
dimethyl 4-[[2-[2-[(5-methoxy-2-methoxycarbonyl-4,4-dimethyl-5-oxopentyl)amino]ethylamino]ethylamino]methyl]-2,2-dimethylpentanedioate
CID 24994478
methyl 2-[[2-(1H-pyrrol-2-yl)ethylamino]methyl]butanoate
CID 115253218
methyl (2S)-2-(3,3-dimethylbutylamino)propanoate
CID 54129426
dimethyl 4-[(2-hydroxyethylamino)methyl]-2,2-dimethylpentanedioate
CID 59469287
2-[(3,3-dimethylbutylamino)methyl]-3-methylbutanoic acid
CID 115250399
methyl 2-ethyl-4-(3-methoxycarbonylpentyldisulfanyl)butanoate
CID 141221239
2-[(3-methoxypropylamino)methyl]butanamide
CID 71433398
methyl 2-[[(4-propylphenyl)methylamino]methyl]butanoate
CID 115253125
methyl 2-(3,3-dimethylbutylamino)hexanoate
CID 102673049

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3,3-dimethylbutylamino)methyl]butanoate?
The IUPAC name of methyl 2-[(3,3-dimethylbutylamino)methyl]butanoate (CID 115253205) is methyl 2-[(3,3-dimethylbutylamino)methyl]butanoate.
What is the SMILES notation for methyl 2-[(3,3-dimethylbutylamino)methyl]butanoate?
The canonical SMILES for methyl 2-[(3,3-dimethylbutylamino)methyl]butanoate is CCC(CNCCC(C)(C)C)C(=O)OC.
What is the InChIKey of methyl 2-[(3,3-dimethylbutylamino)methyl]butanoate?
The InChIKey is DZWCUDHFVCXUCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO2/c1-6-10(11(14)15-5)9-13-8-7-12(2,3)4/h10,13H,6-9H2,1-5H3.
What are the key properties of methyl 2-[(3,3-dimethylbutylamino)methyl]butanoate?
methyl 2-[(3,3-dimethylbutylamino)methyl]butanoate has a molecular weight of 215.34 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3,3-dimethylbutylamino)methyl]butanoate is sourced from PubChem (CID 115253205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).