methyl 2-[2-(2-methylpropoxy)ethylamino]hexanoate

C13H27NO3 — CID 103267598

IUPACmethyl 2-[2-(2-methylpropoxy)ethylamino]hexanoate
SMILESCCCCC(NCCOCC(C)C)C(=O)OC
InChIInChI=1S/C13H27NO3/c1-5-6-7-12(13(15)16-4)14-8-9-17-10-11(2)3/h11-12,14H,5-10H2,1-4H3
InChIKeyJJABMALBHAUMTR-UHFFFAOYSA-N
MW245.36 g/mol
LogP1.98
Rot. Bonds10

About methyl 2-[2-(2-methylpropoxy)ethylamino]hexanoate

methyl 2-[2-(2-methylpropoxy)ethylamino]hexanoate (PubChem CID 103267598) has the molecular formula C13H27NO3 and a molecular weight of 245.36 g/mol. Its IUPAC name is methyl 2-[2-(2-methylpropoxy)ethylamino]hexanoate.

Molecular Properties

Compound Namemethyl 2-[2-(2-methylpropoxy)ethylamino]hexanoate
PubChem CID103267598
Molecular FormulaC13H27NO3
Molecular Weight245.36 g/mol
Exact Mass245.20
IUPAC Namemethyl 2-[2-(2-methylpropoxy)ethylamino]hexanoate
SMILESCCCCC(NCCOCC(C)C)C(=O)OC
InChIInChI=1S/C13H27NO3/c1-5-6-7-12(13(15)16-4)14-8-9-17-10-11(2)3/h11-12,14H,5-10H2,1-4H3
InChIKeyJJABMALBHAUMTR-UHFFFAOYSA-N
XLogP1.98
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.36
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(4-propan-2-yloxybutylamino)hexanoate
CID 114136317
methyl 2-[(4-amino-4-oxobutyl)amino]hexanoate
CID 103868400
methyl 2-(propylamino)octanoate
CID 60795997
methyl 2-(3,3-dimethylbutylamino)hexanoate
CID 102673049
methyl 3-methyl-2-[2-(2-methylpropoxy)ethylamino]butanoate
CID 106451614
methyl 2-(2-bromoprop-2-enylamino)hexanoate
CID 103264452
methyl 2-[[3-(diethylamino)-3-oxopropyl]amino]hexanoate
CID 103868418
methyl 2-[[(E)-pent-3-enyl]amino]hexanoate
CID 103265585
3-[2-(2-methylpropoxy)ethoxy]-2-(propylamino)propanamide
CID 106448880
methyl (2R)-3-butoxy-2-methylpropanoate
CID 88918019
methyl 2-[[2-(2-methoxyethylamino)-2-oxoethyl]amino]hexanoate
CID 103868364
methyl 2-(but-2-ynylamino)hexanoate
CID 103868535

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(2-methylpropoxy)ethylamino]hexanoate?
The IUPAC name of methyl 2-[2-(2-methylpropoxy)ethylamino]hexanoate (CID 103267598) is methyl 2-[2-(2-methylpropoxy)ethylamino]hexanoate.
What is the SMILES notation for methyl 2-[2-(2-methylpropoxy)ethylamino]hexanoate?
The canonical SMILES for methyl 2-[2-(2-methylpropoxy)ethylamino]hexanoate is CCCCC(NCCOCC(C)C)C(=O)OC.
What is the InChIKey of methyl 2-[2-(2-methylpropoxy)ethylamino]hexanoate?
The InChIKey is JJABMALBHAUMTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO3/c1-5-6-7-12(13(15)16-4)14-8-9-17-10-11(2)3/h11-12,14H,5-10H2,1-4H3.
What are the key properties of methyl 2-[2-(2-methylpropoxy)ethylamino]hexanoate?
methyl 2-[2-(2-methylpropoxy)ethylamino]hexanoate has a molecular weight of 245.36 g/mol, XLogP of 1.98, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(2-methylpropoxy)ethylamino]hexanoate is sourced from PubChem (CID 103267598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).