ethyl 2-[[4-(dimethylamino)butylamino]methyl]prop-2-enoate

C12H24N2O2 — CID 103244790

IUPACethyl 2-[[4-(dimethylamino)butylamino]methyl]prop-2-enoate
SMILESC=C(CNCCCCN(C)C)C(=O)OCC
InChIInChI=1S/C12H24N2O2/c1-5-16-12(15)11(2)10-13-8-6-7-9-14(3)4/h13H,2,5-10H2,1,3-4H3
InChIKeyGTQBBJUPCWJMDS-UHFFFAOYSA-N
MW228.34 g/mol
LogP1.04
Rot. Bonds9

About ethyl 2-[[4-(dimethylamino)butylamino]methyl]prop-2-enoate

ethyl 2-[[4-(dimethylamino)butylamino]methyl]prop-2-enoate (PubChem CID 103244790) has the molecular formula C12H24N2O2 and a molecular weight of 228.34 g/mol. Its IUPAC name is ethyl 2-[[4-(dimethylamino)butylamino]methyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[[4-(dimethylamino)butylamino]methyl]prop-2-enoate
PubChem CID103244790
Molecular FormulaC12H24N2O2
Molecular Weight228.34 g/mol
Exact Mass228.18
IUPAC Nameethyl 2-[[4-(dimethylamino)butylamino]methyl]prop-2-enoate
SMILESC=C(CNCCCCN(C)C)C(=O)OCC
InChIInChI=1S/C12H24N2O2/c1-5-16-12(15)11(2)10-13-8-6-7-9-14(3)4/h13H,2,5-10H2,1,3-4H3
InChIKeyGTQBBJUPCWJMDS-UHFFFAOYSA-N
XLogP1.04
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[2-[methyl(propan-2-yl)amino]ethylamino]methyl]prop-2-enoate
CID 103249346
ethyl 2-[[3-(N-methylanilino)propylamino]methyl]prop-2-enoate
CID 103232573
ethyl 2-[[2-(dimethylcarbamoylamino)ethylamino]methyl]prop-2-enoate
CID 103262400
ethyl 2-[(3-propoxypropylamino)methyl]prop-2-enoate
CID 103260774
ethyl 2-[(2,2-dimethylhydrazinyl)methyl]prop-2-enoate
CID 103261017
ethyl 2-[(2-cyclobutylethylamino)methyl]prop-2-enoate
CID 103265214
ethyl 2-[(2-phenylethylamino)methyl]prop-2-enoate
CID 103234136
ethyl 3-[4-(dimethylamino)butylamino]-3-oxopropanoate
CID 110465406
ethyl 4-[3-(dimethylamino)propylamino]-3-hydroxybutanoate
CID 103235946
ethyl 3-[2-(2-ethoxycarbonylprop-2-enylamino)ethyl-[2-[2-ethoxycarbonylprop-2-enyl-[2-(2-ethoxycarbonylprop-2-enylamino)ethyl]amino]ethyl]amino]-2,2-dimethylpropanoate
CID 163844495
methyl 2-[3-(dimethylamino)propylamino]acetate
CID 28583744
ethyl 2-[[(3-amino-2-hydroxy-3-oxopropyl)amino]methyl]prop-2-enoate
CID 106178121

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(dimethylamino)butylamino]methyl]prop-2-enoate?
The IUPAC name of ethyl 2-[[4-(dimethylamino)butylamino]methyl]prop-2-enoate (CID 103244790) is ethyl 2-[[4-(dimethylamino)butylamino]methyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[[4-(dimethylamino)butylamino]methyl]prop-2-enoate?
The canonical SMILES for ethyl 2-[[4-(dimethylamino)butylamino]methyl]prop-2-enoate is C=C(CNCCCCN(C)C)C(=O)OCC.
What is the InChIKey of ethyl 2-[[4-(dimethylamino)butylamino]methyl]prop-2-enoate?
The InChIKey is GTQBBJUPCWJMDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O2/c1-5-16-12(15)11(2)10-13-8-6-7-9-14(3)4/h13H,2,5-10H2,1,3-4H3.
What are the key properties of ethyl 2-[[4-(dimethylamino)butylamino]methyl]prop-2-enoate?
ethyl 2-[[4-(dimethylamino)butylamino]methyl]prop-2-enoate has a molecular weight of 228.34 g/mol, XLogP of 1.04, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(dimethylamino)butylamino]methyl]prop-2-enoate is sourced from PubChem (CID 103244790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).