2-(2-methylpropoxy)ethyl 3-(aminomethyl)pentanoate

C12H25NO3 — CID 106447989

IUPAC2-(2-methylpropoxy)ethyl 3-(aminomethyl)pentanoate
SMILESCCC(CN)CC(=O)OCCOCC(C)C
InChIInChI=1S/C12H25NO3/c1-4-11(8-13)7-12(14)16-6-5-15-9-10(2)3/h10-11H,4-9,13H2,1-3H3
InChIKeyLOYPWTSRJPLZEC-UHFFFAOYSA-N
MW231.34 g/mol
LogP1.58
Rot. Bonds9

About 2-(2-methylpropoxy)ethyl 3-(aminomethyl)pentanoate

2-(2-methylpropoxy)ethyl 3-(aminomethyl)pentanoate (PubChem CID 106447989) has the molecular formula C12H25NO3 and a molecular weight of 231.34 g/mol. Its IUPAC name is 2-(2-methylpropoxy)ethyl 3-(aminomethyl)pentanoate.

Molecular Properties

Compound Name2-(2-methylpropoxy)ethyl 3-(aminomethyl)pentanoate
PubChem CID106447989
Molecular FormulaC12H25NO3
Molecular Weight231.34 g/mol
Exact Mass231.18
IUPAC Name2-(2-methylpropoxy)ethyl 3-(aminomethyl)pentanoate
SMILESCCC(CN)CC(=O)OCCOCC(C)C
InChIInChI=1S/C12H25NO3/c1-4-11(8-13)7-12(14)16-6-5-15-9-10(2)3/h10-11H,4-9,13H2,1-3H3
InChIKeyLOYPWTSRJPLZEC-UHFFFAOYSA-N
XLogP1.58
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 51.58
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 3-(aminomethyl)-4-methylpentanoate hydrochloride
CID 145874612
Ethyl 3-(aminomethyl)-5-methylhexanoate
CID 45258001
Ethyl 3-(aminomethyl)hexanoate
CID 53629152
Butyl 4-amino-3-fluoro-3-methylpentanoate
CID 57135559
Methyl 3-(aminomethyl)-4-methylpentanoate
CID 66096191
Ethyl 2-(2-aminoethyl)-3-fluorobutanoate
CID 105436897
2-Methylpropyl 4-aminobutanoate
CID 10329552
Pentyl 4-aminobutanoate
CID 14697328
ethyl (3S)-3-(aminomethyl)-5-methylhexanoate
CID 45258000
Ethyl 3-(aminomethyl)hexanoate hydrochloride
CID 53629151
Ethyl 3-(aminomethyl)pentanoate
CID 53932465
Ethyl 4-amino-2-methylpentanoate
CID 55253450

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropoxy)ethyl 3-(aminomethyl)pentanoate?
The IUPAC name of 2-(2-methylpropoxy)ethyl 3-(aminomethyl)pentanoate (CID 106447989) is 2-(2-methylpropoxy)ethyl 3-(aminomethyl)pentanoate.
What is the SMILES notation for 2-(2-methylpropoxy)ethyl 3-(aminomethyl)pentanoate?
The canonical SMILES for 2-(2-methylpropoxy)ethyl 3-(aminomethyl)pentanoate is CCC(CN)CC(=O)OCCOCC(C)C.
What is the InChIKey of 2-(2-methylpropoxy)ethyl 3-(aminomethyl)pentanoate?
The InChIKey is LOYPWTSRJPLZEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO3/c1-4-11(8-13)7-12(14)16-6-5-15-9-10(2)3/h10-11H,4-9,13H2,1-3H3.
What are the key properties of 2-(2-methylpropoxy)ethyl 3-(aminomethyl)pentanoate?
2-(2-methylpropoxy)ethyl 3-(aminomethyl)pentanoate has a molecular weight of 231.34 g/mol, XLogP of 1.58, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropoxy)ethyl 3-(aminomethyl)pentanoate is sourced from PubChem (CID 106447989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).