2-(2-methoxyethoxy)ethyl 3-(aminomethyl)-5-methylhexanoate

C13H27NO4 — CID 104563584

IUPAC2-(2-methoxyethoxy)ethyl 3-(aminomethyl)-5-methylhexanoate
SMILESCOCCOCCOC(=O)CC(CN)CC(C)C
InChIInChI=1S/C13H27NO4/c1-11(2)8-12(10-14)9-13(15)18-7-6-17-5-4-16-3/h11-12H,4-10,14H2,1-3H3
InChIKeyGTROGTSTCDECMC-UHFFFAOYSA-N
MW261.36 g/mol
LogP1.20
Rot. Bonds11

About 2-(2-methoxyethoxy)ethyl 3-(aminomethyl)-5-methylhexanoate

2-(2-methoxyethoxy)ethyl 3-(aminomethyl)-5-methylhexanoate (PubChem CID 104563584) has the molecular formula C13H27NO4 and a molecular weight of 261.36 g/mol. Its IUPAC name is 2-(2-methoxyethoxy)ethyl 3-(aminomethyl)-5-methylhexanoate.

Molecular Properties

Compound Name2-(2-methoxyethoxy)ethyl 3-(aminomethyl)-5-methylhexanoate
PubChem CID104563584
Molecular FormulaC13H27NO4
Molecular Weight261.36 g/mol
Exact Mass261.19
IUPAC Name2-(2-methoxyethoxy)ethyl 3-(aminomethyl)-5-methylhexanoate
SMILESCOCCOCCOC(=O)CC(CN)CC(C)C
InChIInChI=1S/C13H27NO4/c1-11(2)8-12(10-14)9-13(15)18-7-6-17-5-4-16-3/h11-12H,4-10,14H2,1-3H3
InChIKeyGTROGTSTCDECMC-UHFFFAOYSA-N
XLogP1.20
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.36
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methylpropoxy)ethyl (3S)-3-(aminomethyl)-5-methylhexanoate
CID 106448050
2-prop-2-enoxyethyl (3S)-3-(aminomethyl)-5-methylhexanoate
CID 122155518
ethane;methyl 3-(aminomethyl)-5-methylhexanoate
CID 168947065
2-(dimethylcarbamoyloxy)ethyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride
CID 122155477
3-ethoxypropyl (3S)-3-(aminomethyl)-5-methylhexanoate
CID 122155440
4-fluorobutyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride
CID 122155511
2-methylpropyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride
CID 122156859
2-(2-methylpropoxy)ethyl 3-(aminomethyl)pentanoate
CID 106447989
[(2S)-3-methylbutan-2-yl] (3S)-3-(aminomethyl)-5-methylhexanoate
CID 129372039
3-(aminomethyl)-N-(2-methoxyethyl)-5-methyl-N-propan-2-ylhexanamide
CID 82948214
bis[2-(2-methoxyethoxy)ethyl] 2,3-dimethylpentanedioate
CID 101278877
tert-butyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride
CID 122164368

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethoxy)ethyl 3-(aminomethyl)-5-methylhexanoate?
The IUPAC name of 2-(2-methoxyethoxy)ethyl 3-(aminomethyl)-5-methylhexanoate (CID 104563584) is 2-(2-methoxyethoxy)ethyl 3-(aminomethyl)-5-methylhexanoate.
What is the SMILES notation for 2-(2-methoxyethoxy)ethyl 3-(aminomethyl)-5-methylhexanoate?
The canonical SMILES for 2-(2-methoxyethoxy)ethyl 3-(aminomethyl)-5-methylhexanoate is COCCOCCOC(=O)CC(CN)CC(C)C.
What is the InChIKey of 2-(2-methoxyethoxy)ethyl 3-(aminomethyl)-5-methylhexanoate?
The InChIKey is GTROGTSTCDECMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO4/c1-11(2)8-12(10-14)9-13(15)18-7-6-17-5-4-16-3/h11-12H,4-10,14H2,1-3H3.
What are the key properties of 2-(2-methoxyethoxy)ethyl 3-(aminomethyl)-5-methylhexanoate?
2-(2-methoxyethoxy)ethyl 3-(aminomethyl)-5-methylhexanoate has a molecular weight of 261.36 g/mol, XLogP of 1.20, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethoxy)ethyl 3-(aminomethyl)-5-methylhexanoate is sourced from PubChem (CID 104563584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).