methyl 2-(octylamino)propanoate

C12H25NO2 — CID 60780709

IUPACmethyl 2-(octylamino)propanoate
SMILESCCCCCCCCNC(C)C(=O)OC
InChIInChI=1S/C12H25NO2/c1-4-5-6-7-8-9-10-13-11(2)12(14)15-3/h11,13H,4-10H2,1-3H3
InChIKeyZEPGRUZVIWWJIP-UHFFFAOYSA-N
MW215.34 g/mol
LogP2.50
Rot. Bonds9

About methyl 2-(octylamino)propanoate

methyl 2-(octylamino)propanoate (PubChem CID 60780709) has the molecular formula C12H25NO2 and a molecular weight of 215.34 g/mol. Its IUPAC name is methyl 2-(octylamino)propanoate.

Molecular Properties

Compound Namemethyl 2-(octylamino)propanoate
PubChem CID60780709
Molecular FormulaC12H25NO2
Molecular Weight215.34 g/mol
Exact Mass215.19
IUPAC Namemethyl 2-(octylamino)propanoate
SMILESCCCCCCCCNC(C)C(=O)OC
InChIInChI=1S/C12H25NO2/c1-4-5-6-7-8-9-10-13-11(2)12(14)15-3/h11,13H,4-10H2,1-3H3
InChIKeyZEPGRUZVIWWJIP-UHFFFAOYSA-N
XLogP2.50
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.34
LogP ≤ 52.50
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-(tetradecylamino)propanoate
CID 174995791
ethyl 2-(heptylamino)propanoate
CID 61498650
ethyl 2-(hexylamino)propanoate
CID 13388952
methyl 2-methyl-3-(octylamino)butanoate
CID 115567614
methyl 2-(dodecylamino)-3-methylbutanoate
CID 63402058
2-(dodecylamino)propanoic acid;hydrazine
CID 174949579
2-(hexadecylamino)propanoic acid
CID 15919803
(2S)-2-(octadecylamino)propanoic acid
CID 54367434
methyl 2-[2-[2-(2-butoxyethoxy)ethoxy]ethylamino]propanoate
CID 104561977
CID 162321120
CID 162321120
1-O-[(2S)-2-(hexylamino)propanoyl] 4-O-methyl (2S)-2-aminobutanedioate
CID 57111089
methyl 3-(dodecylamino)butanoate
CID 110188383

Frequently Asked Questions

What is the IUPAC name of methyl 2-(octylamino)propanoate?
The IUPAC name of methyl 2-(octylamino)propanoate (CID 60780709) is methyl 2-(octylamino)propanoate.
What is the SMILES notation for methyl 2-(octylamino)propanoate?
The canonical SMILES for methyl 2-(octylamino)propanoate is CCCCCCCCNC(C)C(=O)OC.
What is the InChIKey of methyl 2-(octylamino)propanoate?
The InChIKey is ZEPGRUZVIWWJIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO2/c1-4-5-6-7-8-9-10-13-11(2)12(14)15-3/h11,13H,4-10H2,1-3H3.
What are the key properties of methyl 2-(octylamino)propanoate?
methyl 2-(octylamino)propanoate has a molecular weight of 215.34 g/mol, XLogP of 2.50, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(octylamino)propanoate is sourced from PubChem (CID 60780709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).