ethyl 2-[(3-butoxy-2-hydroxypropyl)amino]-3-methylbutanoate

C14H29NO4 — CID 166564731

IUPACethyl 2-[(3-butoxy-2-hydroxypropyl)amino]-3-methylbutanoate
SMILESCCCCOCC(O)CNC(C(=O)OCC)C(C)C
InChIInChI=1S/C14H29NO4/c1-5-7-8-18-10-12(16)9-15-13(11(3)4)14(17)19-6-2/h11-13,15-16H,5-10H2,1-4H3
InChIKeyKJPHGBBQLHTIRI-UHFFFAOYSA-N
MW275.39 g/mol
LogP1.34
Rot. Bonds11

About ethyl 2-[(3-butoxy-2-hydroxypropyl)amino]-3-methylbutanoate

ethyl 2-[(3-butoxy-2-hydroxypropyl)amino]-3-methylbutanoate (PubChem CID 166564731) has the molecular formula C14H29NO4 and a molecular weight of 275.39 g/mol. Its IUPAC name is ethyl 2-[(3-butoxy-2-hydroxypropyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Nameethyl 2-[(3-butoxy-2-hydroxypropyl)amino]-3-methylbutanoate
PubChem CID166564731
Molecular FormulaC14H29NO4
Molecular Weight275.39 g/mol
Exact Mass275.21
IUPAC Nameethyl 2-[(3-butoxy-2-hydroxypropyl)amino]-3-methylbutanoate
SMILESCCCCOCC(O)CNC(C(=O)OCC)C(C)C
InChIInChI=1S/C14H29NO4/c1-5-7-8-18-10-12(16)9-15-13(11(3)4)14(17)19-6-2/h11-13,15-16H,5-10H2,1-4H3
InChIKeyKJPHGBBQLHTIRI-UHFFFAOYSA-N
XLogP1.34
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-[(3-butoxy-2-hydroxypropyl)amino]-3-methylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-butoxy-2-hydroxypropyl)amino]-3-methylbutanoate?
The IUPAC name of ethyl 2-[(3-butoxy-2-hydroxypropyl)amino]-3-methylbutanoate (CID 166564731) is ethyl 2-[(3-butoxy-2-hydroxypropyl)amino]-3-methylbutanoate.
What is the SMILES notation for ethyl 2-[(3-butoxy-2-hydroxypropyl)amino]-3-methylbutanoate?
The canonical SMILES for ethyl 2-[(3-butoxy-2-hydroxypropyl)amino]-3-methylbutanoate is CCCCOCC(O)CNC(C(=O)OCC)C(C)C.
What is the InChIKey of ethyl 2-[(3-butoxy-2-hydroxypropyl)amino]-3-methylbutanoate?
The InChIKey is KJPHGBBQLHTIRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29NO4/c1-5-7-8-18-10-12(16)9-15-13(11(3)4)14(17)19-6-2/h11-13,15-16H,5-10H2,1-4H3.
What are the key properties of ethyl 2-[(3-butoxy-2-hydroxypropyl)amino]-3-methylbutanoate?
ethyl 2-[(3-butoxy-2-hydroxypropyl)amino]-3-methylbutanoate has a molecular weight of 275.39 g/mol, XLogP of 1.34, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-butoxy-2-hydroxypropyl)amino]-3-methylbutanoate is sourced from PubChem (CID 166564731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).