methyl 2-methyl-2-(propylamino)octanoate

C13H27NO2 — CID 60796900

IUPACmethyl 2-methyl-2-(propylamino)octanoate
SMILESCCCCCCC(C)(NCCC)C(=O)OC
InChIInChI=1S/C13H27NO2/c1-5-7-8-9-10-13(3,12(15)16-4)14-11-6-2/h14H,5-11H2,1-4H3
InChIKeyKXRBMNRAEGRCFB-UHFFFAOYSA-N
MW229.36 g/mol
LogP2.89
Rot. Bonds9

About methyl 2-methyl-2-(propylamino)octanoate

methyl 2-methyl-2-(propylamino)octanoate (PubChem CID 60796900) has the molecular formula C13H27NO2 and a molecular weight of 229.36 g/mol. Its IUPAC name is methyl 2-methyl-2-(propylamino)octanoate.

Molecular Properties

Compound Namemethyl 2-methyl-2-(propylamino)octanoate
PubChem CID60796900
Molecular FormulaC13H27NO2
Molecular Weight229.36 g/mol
Exact Mass229.20
IUPAC Namemethyl 2-methyl-2-(propylamino)octanoate
SMILESCCCCCCC(C)(NCCC)C(=O)OC
InChIInChI=1S/C13H27NO2/c1-5-7-8-9-10-13(3,12(15)16-4)14-11-6-2/h14H,5-11H2,1-4H3
InChIKeyKXRBMNRAEGRCFB-UHFFFAOYSA-N
XLogP2.89
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.36
LogP ≤ 52.89
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-(dimethylamino)ethylamino]-2-methylheptanoate
CID 80557685
methyl 2-(cyclopropylmethylamino)-2-methylnonanoate
CID 54894023
methyl 9-amino-2-methyl-8-(methylamino)-9-oxo-2-(propylamino)nonanoate
CID 66222381
methyl 2-methyl-2-(propylamino)-5-(3,3,3-trifluoropropoxy)pentanoate
CID 82957801
methyl 4-methoxy-2,4-dimethyl-2-(propylamino)pentanoate
CID 60796248
methyl 2-hydroxy-2-methylnonanoate
CID 62212880
azanium methyl 2,2-dimethyloctadecanoate
CID 22238515
dimethyl 2,2-di(nonyl)propanedioate
CID 166760695
methyl 2-(ethylamino)-2-methylpentanoate
CID 60788198
methyl 2-methyl-5-[methyl(2-methylsulfonylethyl)amino]-2-(propylamino)pentanoate
CID 79842102
methyl 2-(butan-2-ylamino)-2-methylheptanoate
CID 80557745
methyl 2-methyl-2-sulfanylnonadecanoate
CID 88720330

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-2-(propylamino)octanoate?
The IUPAC name of methyl 2-methyl-2-(propylamino)octanoate (CID 60796900) is methyl 2-methyl-2-(propylamino)octanoate.
What is the SMILES notation for methyl 2-methyl-2-(propylamino)octanoate?
The canonical SMILES for methyl 2-methyl-2-(propylamino)octanoate is CCCCCCC(C)(NCCC)C(=O)OC.
What is the InChIKey of methyl 2-methyl-2-(propylamino)octanoate?
The InChIKey is KXRBMNRAEGRCFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO2/c1-5-7-8-9-10-13(3,12(15)16-4)14-11-6-2/h14H,5-11H2,1-4H3.
What are the key properties of methyl 2-methyl-2-(propylamino)octanoate?
methyl 2-methyl-2-(propylamino)octanoate has a molecular weight of 229.36 g/mol, XLogP of 2.89, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-2-(propylamino)octanoate is sourced from PubChem (CID 60796900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).