ethyl 3-(2-methylpropylamino)propanoate

C9H19NO2 — CID 13216308

IUPACethyl 3-(2-methylpropylamino)propanoate
SMILESCCOC(=O)CCNCC(C)C
InChIInChI=1S/C9H19NO2/c1-4-12-9(11)5-6-10-7-8(2)3/h8,10H,4-7H2,1-3H3
InChIKeyYELJLLUGJXLXKK-UHFFFAOYSA-N
MW173.26 g/mol
LogP1.19
Rot. Bonds6

About ethyl 3-(2-methylpropylamino)propanoate

ethyl 3-(2-methylpropylamino)propanoate (PubChem CID 13216308) has the molecular formula C9H19NO2 and a molecular weight of 173.26 g/mol. Its IUPAC name is ethyl 3-(2-methylpropylamino)propanoate.

Molecular Properties

Compound Nameethyl 3-(2-methylpropylamino)propanoate
PubChem CID13216308
Molecular FormulaC9H19NO2
Molecular Weight173.26 g/mol
Exact Mass173.14
IUPAC Nameethyl 3-(2-methylpropylamino)propanoate
SMILESCCOC(=O)CCNCC(C)C
InChIInChI=1S/C9H19NO2/c1-4-12-9(11)5-6-10-7-8(2)3/h8,10H,4-7H2,1-3H3
InChIKeyYELJLLUGJXLXKK-UHFFFAOYSA-N
XLogP1.19
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.26
LogP ≤ 51.19
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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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-methylpropylamino)propanoate?
The IUPAC name of ethyl 3-(2-methylpropylamino)propanoate (CID 13216308) is ethyl 3-(2-methylpropylamino)propanoate.
What is the SMILES notation for ethyl 3-(2-methylpropylamino)propanoate?
The canonical SMILES for ethyl 3-(2-methylpropylamino)propanoate is CCOC(=O)CCNCC(C)C.
What is the InChIKey of ethyl 3-(2-methylpropylamino)propanoate?
The InChIKey is YELJLLUGJXLXKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO2/c1-4-12-9(11)5-6-10-7-8(2)3/h8,10H,4-7H2,1-3H3.
What are the key properties of ethyl 3-(2-methylpropylamino)propanoate?
ethyl 3-(2-methylpropylamino)propanoate has a molecular weight of 173.26 g/mol, XLogP of 1.19, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-methylpropylamino)propanoate is sourced from PubChem (CID 13216308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).