methyl 2-(propylamino)octanoate

C12H25NO2 — CID 60795997

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

About methyl 2-(propylamino)octanoate

methyl 2-(propylamino)octanoate (PubChem CID 60795997) has the molecular formula C12H25NO2 and a molecular weight of 215.34 g/mol. Its IUPAC name is methyl 2-(propylamino)octanoate.

Molecular Properties

Compound Namemethyl 2-(propylamino)octanoate
PubChem CID60795997
Molecular FormulaC12H25NO2
Molecular Weight215.34 g/mol
Exact Mass215.19
IUPAC Namemethyl 2-(propylamino)octanoate
SMILESCCCCCCC(NCCC)C(=O)OC
InChIInChI=1S/C12H25NO2/c1-4-6-7-8-9-11(12(14)15-3)13-10-5-2/h11,13H,4-10H2,1-3H3
InChIKeyAHXZYTSRAGNMCP-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 (2S)-2-(propylamino)pentanoate
CID 141145827
methyl 2-(propylamino)pentanoate
CID 60795873
2-(propylamino)nonanamide
CID 60796532
2-(propylamino)octanamide
CID 60795649
2-(propylamino)tetradecanoic acid
CID 54527307
methyl (2R)-2-methyltetradecanoate
CID 163045577
methyl (2R)-2-methylnonanoate
CID 12525305
methyl (2S)-2-methylnonanoate
CID 12525304
methyl 7-amino-6-(methylamino)-7-oxo-2-(propylamino)heptanoate
CID 66222372
methyl 2-[(4-amino-4-oxobutyl)amino]hexanoate
CID 103868400
methyl 4-[butyl(methyl)amino]-2-(propylamino)butanoate
CID 63027533
methyl 2-acetamidooctanoate
CID 6429509

Frequently Asked Questions

What is the IUPAC name of methyl 2-(propylamino)octanoate?
The IUPAC name of methyl 2-(propylamino)octanoate (CID 60795997) is methyl 2-(propylamino)octanoate.
What is the SMILES notation for methyl 2-(propylamino)octanoate?
The canonical SMILES for methyl 2-(propylamino)octanoate is CCCCCCC(NCCC)C(=O)OC.
What is the InChIKey of methyl 2-(propylamino)octanoate?
The InChIKey is AHXZYTSRAGNMCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO2/c1-4-6-7-8-9-11(12(14)15-3)13-10-5-2/h11,13H,4-10H2,1-3H3.
What are the key properties of methyl 2-(propylamino)octanoate?
methyl 2-(propylamino)octanoate 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-(propylamino)octanoate is sourced from PubChem (CID 60795997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).