4-aminobutyl 2-methylprop-2-enoate

C8H15NO2 — CID 22149420

IUPAC4-aminobutyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCN
InChIInChI=1S/C8H15NO2/c1-7(2)8(10)11-6-4-3-5-9/h1,3-6,9H2,2H3
InChIKeyAOIUPKVEPBMRDZ-UHFFFAOYSA-N
MW157.21 g/mol
LogP0.84
Rot. Bonds5

About 4-aminobutyl 2-methylprop-2-enoate

4-aminobutyl 2-methylprop-2-enoate (PubChem CID 22149420) has the molecular formula C8H15NO2 and a molecular weight of 157.21 g/mol. Its IUPAC name is 4-aminobutyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name4-aminobutyl 2-methylprop-2-enoate
PubChem CID22149420
Molecular FormulaC8H15NO2
Molecular Weight157.21 g/mol
Exact Mass157.11
IUPAC Name4-aminobutyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCN
InChIInChI=1S/C8H15NO2/c1-7(2)8(10)11-6-4-3-5-9/h1,3-6,9H2,2H3
InChIKeyAOIUPKVEPBMRDZ-UHFFFAOYSA-N
XLogP0.84
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.21
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-aminobutyl 2-methylprop-2-enoate 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 4-aminobutyl 2-methylprop-2-enoate?
The IUPAC name of 4-aminobutyl 2-methylprop-2-enoate (CID 22149420) is 4-aminobutyl 2-methylprop-2-enoate.
What is the SMILES notation for 4-aminobutyl 2-methylprop-2-enoate?
The canonical SMILES for 4-aminobutyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCN.
What is the InChIKey of 4-aminobutyl 2-methylprop-2-enoate?
The InChIKey is AOIUPKVEPBMRDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2/c1-7(2)8(10)11-6-4-3-5-9/h1,3-6,9H2,2H3.
What are the key properties of 4-aminobutyl 2-methylprop-2-enoate?
4-aminobutyl 2-methylprop-2-enoate has a molecular weight of 157.21 g/mol, XLogP of 0.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminobutyl 2-methylprop-2-enoate is sourced from PubChem (CID 22149420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).