3-aminopropyl 2-methylpropanoate

C7H15NO2 — CID 59078098

IUPAC3-aminopropyl 2-methylpropanoate
SMILESCC(C)C(=O)OCCCN
InChIInChI=1S/C7H15NO2/c1-6(2)7(9)10-5-3-4-8/h6H,3-5,8H2,1-2H3
InChIKeyLUEFUESXBXRSDB-UHFFFAOYSA-N
MW145.20 g/mol
LogP0.53
Rot. Bonds4

About 3-aminopropyl 2-methylpropanoate

3-aminopropyl 2-methylpropanoate (PubChem CID 59078098) has the molecular formula C7H15NO2 and a molecular weight of 145.20 g/mol. Its IUPAC name is 3-aminopropyl 2-methylpropanoate.

Molecular Properties

Compound Name3-aminopropyl 2-methylpropanoate
PubChem CID59078098
Molecular FormulaC7H15NO2
Molecular Weight145.20 g/mol
Exact Mass145.11
IUPAC Name3-aminopropyl 2-methylpropanoate
SMILESCC(C)C(=O)OCCCN
InChIInChI=1S/C7H15NO2/c1-6(2)7(9)10-5-3-4-8/h6H,3-5,8H2,1-2H3
InChIKeyLUEFUESXBXRSDB-UHFFFAOYSA-N
XLogP0.53
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.20
LogP ≤ 50.53
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

8-aminooctyl 2-methylpropanoate
CID 88886116
2-aminoethyl 2-methylpropanoate;butyl 2-methylpropanoate
CID 159728832
butyl 2-methylpropanoate;2-methylpropane
CID 157176975
16-hydroxyhexadecyl 2-methylpropanoate
CID 134918438
6-methoxyhexyl 2-methylpropanoate
CID 135199835
12-hydroxydodecyl 2-methylpropanoate
CID 15120440
3-aminopropyl 2-[bis(methylsulfanyl)amino]propanoate;dihydrochloride
CID 23187674
6-trihydroxysilylhexyl 2-methylpropanoate
CID 102303066
3-(diethylamino)propyl 2-methylpropanoate
CID 58333619
4-(3-aminopropoxy)butan-1-ol;3-aminopropyl 2-aminopropanoate
CID 90107808
ethyl 5-(2-methylpropanoyloxy)pentanoate
CID 156656720
oct-7-enyl 2-methylpropanoate
CID 87633860

Frequently Asked Questions

What is the IUPAC name of 3-aminopropyl 2-methylpropanoate?
The IUPAC name of 3-aminopropyl 2-methylpropanoate (CID 59078098) is 3-aminopropyl 2-methylpropanoate.
What is the SMILES notation for 3-aminopropyl 2-methylpropanoate?
The canonical SMILES for 3-aminopropyl 2-methylpropanoate is CC(C)C(=O)OCCCN.
What is the InChIKey of 3-aminopropyl 2-methylpropanoate?
The InChIKey is LUEFUESXBXRSDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO2/c1-6(2)7(9)10-5-3-4-8/h6H,3-5,8H2,1-2H3.
What are the key properties of 3-aminopropyl 2-methylpropanoate?
3-aminopropyl 2-methylpropanoate has a molecular weight of 145.20 g/mol, XLogP of 0.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminopropyl 2-methylpropanoate is sourced from PubChem (CID 59078098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).