methyl 2-methyl-3-(octylamino)butanoate

C14H29NO2 — CID 115567614

IUPACmethyl 2-methyl-3-(octylamino)butanoate
SMILESCCCCCCCCNC(C)C(C)C(=O)OC
InChIInChI=1S/C14H29NO2/c1-5-6-7-8-9-10-11-15-13(3)12(2)14(16)17-4/h12-13,15H,5-11H2,1-4H3
InChIKeyQAECMZCJKBCGNI-UHFFFAOYSA-N
MW243.39 g/mol
LogP3.13
Rot. Bonds10

About methyl 2-methyl-3-(octylamino)butanoate

methyl 2-methyl-3-(octylamino)butanoate (PubChem CID 115567614) has the molecular formula C14H29NO2 and a molecular weight of 243.39 g/mol. Its IUPAC name is methyl 2-methyl-3-(octylamino)butanoate.

Molecular Properties

Compound Namemethyl 2-methyl-3-(octylamino)butanoate
PubChem CID115567614
Molecular FormulaC14H29NO2
Molecular Weight243.39 g/mol
Exact Mass243.22
IUPAC Namemethyl 2-methyl-3-(octylamino)butanoate
SMILESCCCCCCCCNC(C)C(C)C(=O)OC
InChIInChI=1S/C14H29NO2/c1-5-6-7-8-9-10-11-15-13(3)12(2)14(16)17-4/h12-13,15H,5-11H2,1-4H3
InChIKeyQAECMZCJKBCGNI-UHFFFAOYSA-N
XLogP3.13
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.39
LogP ≤ 53.13
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-(octylamino)propanoate
CID 60780709
methyl 2-(tetradecylamino)propanoate
CID 174995791
ethyl 2-(heptylamino)propanoate
CID 61498650
ethyl 2-(hexylamino)propanoate
CID 13388952
2-methyl-3-(pentylamino)butanoic acid
CID 79391822
methyl 2-(dodecylamino)-3-methylbutanoate
CID 63402058
methyl 3-(dodecylamino)butanoate
CID 110188383
2-amino-3-(dodecylamino)butanoic acid
CID 19010239
methyl 3-[3-(2-hydroxyethoxy)propylamino]-2-methylbutanoate
CID 106305528
2-(tetradecylamino)propane-1,1-diol
CID 174762987
N-[(2R,3R)-3-methylpentan-2-yl]hexan-1-amine
CID 29291947
N-(3-methylbutan-2-yl)heptan-1-amine
CID 43131205

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-(octylamino)butanoate?
The IUPAC name of methyl 2-methyl-3-(octylamino)butanoate (CID 115567614) is methyl 2-methyl-3-(octylamino)butanoate.
What is the SMILES notation for methyl 2-methyl-3-(octylamino)butanoate?
The canonical SMILES for methyl 2-methyl-3-(octylamino)butanoate is CCCCCCCCNC(C)C(C)C(=O)OC.
What is the InChIKey of methyl 2-methyl-3-(octylamino)butanoate?
The InChIKey is QAECMZCJKBCGNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29NO2/c1-5-6-7-8-9-10-11-15-13(3)12(2)14(16)17-4/h12-13,15H,5-11H2,1-4H3.
What are the key properties of methyl 2-methyl-3-(octylamino)butanoate?
methyl 2-methyl-3-(octylamino)butanoate has a molecular weight of 243.39 g/mol, XLogP of 3.13, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-(octylamino)butanoate is sourced from PubChem (CID 115567614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).