1-(diethylamino)butyl 2-methylprop-2-enoate

C12H23NO2 — CID 87217870

IUPAC1-(diethylamino)butyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CCC)N(CC)CC
InChIInChI=1S/C12H23NO2/c1-6-9-11(13(7-2)8-3)15-12(14)10(4)5/h11H,4,6-9H2,1-3,5H3
InChIKeyCMPABKWATOHGGP-UHFFFAOYSA-N
MW213.32 g/mol
LogP2.57
Rot. Bonds7

About 1-(diethylamino)butyl 2-methylprop-2-enoate

1-(diethylamino)butyl 2-methylprop-2-enoate (PubChem CID 87217870) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is 1-(diethylamino)butyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name1-(diethylamino)butyl 2-methylprop-2-enoate
PubChem CID87217870
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Name1-(diethylamino)butyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CCC)N(CC)CC
InChIInChI=1S/C12H23NO2/c1-6-9-11(13(7-2)8-3)15-12(14)10(4)5/h11H,4,6-9H2,1-3,5H3
InChIKeyCMPABKWATOHGGP-UHFFFAOYSA-N
XLogP2.57
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-(diethylamino)butyl 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

Related Compounds

1-(diethylamino)octadecyl 2-methylprop-2-enoate
CID 57223262
1-(dioctylamino)hexyl 2-methylprop-2-enoate
CID 88745417
1-bromobutyl 2-methylprop-2-enoate
CID 87523903
1-(dimethylamino)dodecyl 2-methylprop-2-enoate
CID 19020929
1-(dihexylamino)propyl 2-methylprop-2-enoate
CID 140511687
[2-(diethylamino)-2-hydroxyethyl] 2-methylprop-2-enoate
CID 57254396
N,N-diethylpentan-2-amine;2-methylprop-2-enoic acid
CID 161380270
1-tripropoxysilylbutyl 2-methylprop-2-enoate
CID 21430825
2-[1-(2-methylprop-2-enoyloxy)ethyl]pentyl 2-methylprop-2-enoate
CID 154099219
7-(diethylamino)decyl 2-methylprop-2-enoate
CID 102118085
1-phosphonooxypentan-2-yl 2-methylprop-2-enoate
CID 141037886
1-thiocyanatobutyl 2-methylprop-2-enoate
CID 143220371

Frequently Asked Questions

What is the IUPAC name of 1-(diethylamino)butyl 2-methylprop-2-enoate?
The IUPAC name of 1-(diethylamino)butyl 2-methylprop-2-enoate (CID 87217870) is 1-(diethylamino)butyl 2-methylprop-2-enoate.
What is the SMILES notation for 1-(diethylamino)butyl 2-methylprop-2-enoate?
The canonical SMILES for 1-(diethylamino)butyl 2-methylprop-2-enoate is C=C(C)C(=O)OC(CCC)N(CC)CC.
What is the InChIKey of 1-(diethylamino)butyl 2-methylprop-2-enoate?
The InChIKey is CMPABKWATOHGGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2/c1-6-9-11(13(7-2)8-3)15-12(14)10(4)5/h11H,4,6-9H2,1-3,5H3.
What are the key properties of 1-(diethylamino)butyl 2-methylprop-2-enoate?
1-(diethylamino)butyl 2-methylprop-2-enoate has a molecular weight of 213.32 g/mol, XLogP of 2.57, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diethylamino)butyl 2-methylprop-2-enoate is sourced from PubChem (CID 87217870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).