3-(3-methylbutylamino)propyl 2-methylpropanoate

C12H25NO2 — CID 82532012

IUPAC3-(3-methylbutylamino)propyl 2-methylpropanoate
SMILESCC(C)CCNCCCOC(=O)C(C)C
InChIInChI=1S/C12H25NO2/c1-10(2)6-8-13-7-5-9-15-12(14)11(3)4/h10-11,13H,5-9H2,1-4H3
InChIKeyMKJMFCLUINHGAS-UHFFFAOYSA-N
MW215.34 g/mol
LogP2.21
Rot. Bonds8

About 3-(3-methylbutylamino)propyl 2-methylpropanoate

3-(3-methylbutylamino)propyl 2-methylpropanoate (PubChem CID 82532012) has the molecular formula C12H25NO2 and a molecular weight of 215.34 g/mol. Its IUPAC name is 3-(3-methylbutylamino)propyl 2-methylpropanoate.

Molecular Properties

Compound Name3-(3-methylbutylamino)propyl 2-methylpropanoate
PubChem CID82532012
Molecular FormulaC12H25NO2
Molecular Weight215.34 g/mol
Exact Mass215.19
IUPAC Name3-(3-methylbutylamino)propyl 2-methylpropanoate
SMILESCC(C)CCNCCCOC(=O)C(C)C
InChIInChI=1S/C12H25NO2/c1-10(2)6-8-13-7-5-9-15-12(14)11(3)4/h10-11,13H,5-9H2,1-4H3
InChIKeyMKJMFCLUINHGAS-UHFFFAOYSA-N
XLogP2.21
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
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

3-(3-methylbutylamino)propyl 2,2,2-trifluoroacetate
CID 82531989
3-(3-methylbutylamino)propyl 2-phenylacetate
CID 82531995
5-(3-methylbutylamino)pentyl butanoate
CID 82531935
5-(3-methylbutylamino)pentyl cyclopropanecarboxylate
CID 82531930
3-methyl-N-(3-propan-2-yloxypropyl)butan-1-amine
CID 28726639
3-[2-(3-methylbutoxy)ethoxy]propyl 2-methylpropanoate
CID 140899152
2-[3-(3-methylbutylamino)propoxy]ethanol
CID 103578781
3-(3-methylbutylamino)propyl furan-2-carboxylate
CID 82532005
2-(2-methylpropylamino)ethyl 2-methylpropanoate
CID 137470797
5-(3-methylbutylamino)pentyl cyclobutanecarboxylate
CID 82531924
2-(4-methylpentylamino)ethyl carbamate
CID 83210369
2-(2-propan-2-yloxyethylamino)ethyl 2-methylpropanoate
CID 134214872

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylbutylamino)propyl 2-methylpropanoate?
The IUPAC name of 3-(3-methylbutylamino)propyl 2-methylpropanoate (CID 82532012) is 3-(3-methylbutylamino)propyl 2-methylpropanoate.
What is the SMILES notation for 3-(3-methylbutylamino)propyl 2-methylpropanoate?
The canonical SMILES for 3-(3-methylbutylamino)propyl 2-methylpropanoate is CC(C)CCNCCCOC(=O)C(C)C.
What is the InChIKey of 3-(3-methylbutylamino)propyl 2-methylpropanoate?
The InChIKey is MKJMFCLUINHGAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO2/c1-10(2)6-8-13-7-5-9-15-12(14)11(3)4/h10-11,13H,5-9H2,1-4H3.
What are the key properties of 3-(3-methylbutylamino)propyl 2-methylpropanoate?
3-(3-methylbutylamino)propyl 2-methylpropanoate has a molecular weight of 215.34 g/mol, XLogP of 2.21, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbutylamino)propyl 2-methylpropanoate is sourced from PubChem (CID 82532012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).