methyl 2-(ethylamino)-4-(4-methylpentoxy)butanoate

C13H27NO3 — CID 63041531

IUPACmethyl 2-(ethylamino)-4-(4-methylpentoxy)butanoate
SMILESCCNC(CCOCCCC(C)C)C(=O)OC
InChIInChI=1S/C13H27NO3/c1-5-14-12(13(15)16-4)8-10-17-9-6-7-11(2)3/h11-12,14H,5-10H2,1-4H3
InChIKeyOZNXWXWEHCBWTE-UHFFFAOYSA-N
MW245.36 g/mol
LogP1.98
Rot. Bonds10

About methyl 2-(ethylamino)-4-(4-methylpentoxy)butanoate

methyl 2-(ethylamino)-4-(4-methylpentoxy)butanoate (PubChem CID 63041531) has the molecular formula C13H27NO3 and a molecular weight of 245.36 g/mol. Its IUPAC name is methyl 2-(ethylamino)-4-(4-methylpentoxy)butanoate.

Molecular Properties

Compound Namemethyl 2-(ethylamino)-4-(4-methylpentoxy)butanoate
PubChem CID63041531
Molecular FormulaC13H27NO3
Molecular Weight245.36 g/mol
Exact Mass245.20
IUPAC Namemethyl 2-(ethylamino)-4-(4-methylpentoxy)butanoate
SMILESCCNC(CCOCCCC(C)C)C(=O)OC
InChIInChI=1S/C13H27NO3/c1-5-14-12(13(15)16-4)8-10-17-9-6-7-11(2)3/h11-12,14H,5-10H2,1-4H3
InChIKeyOZNXWXWEHCBWTE-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'}

Analyze methyl 2-(ethylamino)-4-(4-methylpentoxy)butanoate with MolForge

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

Launch Full Analysis

Related Compounds

methyl 2-(ethylamino)-4-(2-propan-2-yloxyethoxy)butanoate
CID 63040990
methyl 4-(2-cyclopropylethoxy)-2-(ethylamino)butanoate
CID 106204341
methyl 2-(ethylamino)-4-methoxybutanoate
CID 63041387
methyl 2-(ethylamino)-4-(3-phenylpropoxy)butanoate
CID 63034614
methyl 4-cyclobutyloxy-2-(ethylamino)butanoate
CID 63033180
2-(ethylamino)-4-pentoxybutanamide
CID 63034257
methyl 5-ethoxy-2-methylpentanoate
CID 123669552
ethyl 2-(ethylamino)-4-(2-propoxyethoxy)butanoate
CID 63686784
2-(ethylamino)-4-(2-methoxyethoxy)butanamide
CID 63041176
methyl 4-hexoxy-2-(propan-2-ylamino)butanoate
CID 55145691
ethyl 2-(ethylamino)-4-(4,4,4-trifluorobutoxy)butanoate
CID 82787989
2-(ethylamino)-4-propoxybutanoic acid
CID 63034950

Frequently Asked Questions

What is the IUPAC name of methyl 2-(ethylamino)-4-(4-methylpentoxy)butanoate?
The IUPAC name of methyl 2-(ethylamino)-4-(4-methylpentoxy)butanoate (CID 63041531) is methyl 2-(ethylamino)-4-(4-methylpentoxy)butanoate.
What is the SMILES notation for methyl 2-(ethylamino)-4-(4-methylpentoxy)butanoate?
The canonical SMILES for methyl 2-(ethylamino)-4-(4-methylpentoxy)butanoate is CCNC(CCOCCCC(C)C)C(=O)OC.
What is the InChIKey of methyl 2-(ethylamino)-4-(4-methylpentoxy)butanoate?
The InChIKey is OZNXWXWEHCBWTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO3/c1-5-14-12(13(15)16-4)8-10-17-9-6-7-11(2)3/h11-12,14H,5-10H2,1-4H3.
What are the key properties of methyl 2-(ethylamino)-4-(4-methylpentoxy)butanoate?
methyl 2-(ethylamino)-4-(4-methylpentoxy)butanoate 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-(ethylamino)-4-(4-methylpentoxy)butanoate is sourced from PubChem (CID 63041531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).