ethyl 2-[[1-(1-adamantyl)ethylamino]methyl]prop-2-enoate

C18H29NO2 — CID 103231602

IUPACethyl 2-[[1-(1-adamantyl)ethylamino]methyl]prop-2-enoate
SMILESC=C(CNC(C)C12CC3CC(CC(C3)C1)C2)C(=O)OCC
InChIInChI=1S/C18H29NO2/c1-4-21-17(20)12(2)11-19-13(3)18-8-14-5-15(9-18)7-16(6-14)10-18/h13-16,19H,2,4-11H2,1,3H3
InChIKeyHAJNMSNUJSBYEA-UHFFFAOYSA-N
MW291.44 g/mol
LogP3.30
Rot. Bonds6

About ethyl 2-[[1-(1-adamantyl)ethylamino]methyl]prop-2-enoate

ethyl 2-[[1-(1-adamantyl)ethylamino]methyl]prop-2-enoate (PubChem CID 103231602) has the molecular formula C18H29NO2 and a molecular weight of 291.44 g/mol. Its IUPAC name is ethyl 2-[[1-(1-adamantyl)ethylamino]methyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[[1-(1-adamantyl)ethylamino]methyl]prop-2-enoate
PubChem CID103231602
Molecular FormulaC18H29NO2
Molecular Weight291.44 g/mol
Exact Mass291.22
IUPAC Nameethyl 2-[[1-(1-adamantyl)ethylamino]methyl]prop-2-enoate
SMILESC=C(CNC(C)C12CC3CC(CC(C3)C1)C2)C(=O)OCC
InChIInChI=1S/C18H29NO2/c1-4-21-17(20)12(2)11-19-13(3)18-8-14-5-15(9-18)7-16(6-14)10-18/h13-16,19H,2,4-11H2,1,3H3
InChIKeyHAJNMSNUJSBYEA-UHFFFAOYSA-N
XLogP3.30
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-2-(1-adamantyl)-2-[[(Z)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]amino]ethyl]-di(propan-2-yl)azanium
CID 166445854
Ethyl 3-[1-(1-adamantyl)ethylamino]propanoate
CID 43242738
Ethyl 3-[1-(1-adamantyl)ethylamino]-2-methylpropanoate
CID 63488758
ethyl (E)-4-[1-(1-adamantyl)ethylamino]but-2-enoate
CID 80546294
ethyl (E)-4-[(3,5-dimethyl-1-adamantyl)amino]but-2-enoate
CID 80547438
Methyl 2-(1-adamantyl)-1,2,3,6-tetrahydropyridine-5-carboxylate
CID 84094444
Ethyl 2-[(1-adamantylamino)methyl]prop-2-enoate
CID 103231301
2-[[1-(1-Adamantyl)ethylamino]methyl]prop-2-enoic acid
CID 103231598
Methyl 4-[1-(1-adamantyl)ethylamino]-2-methylbut-2-enoate
CID 103231603
Ethyl 2-[(1-cyclohexylethylamino)methyl]prop-2-enoate
CID 103249962
Ethyl 2-[[(2,4-dimethylcyclohexyl)amino]methyl]prop-2-enoate
CID 103251981
Ethyl 2-[[2-(3-methylcyclohexyl)ethylamino]methyl]prop-2-enoate
CID 103252807

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-(1-adamantyl)ethylamino]methyl]prop-2-enoate?
The IUPAC name of ethyl 2-[[1-(1-adamantyl)ethylamino]methyl]prop-2-enoate (CID 103231602) is ethyl 2-[[1-(1-adamantyl)ethylamino]methyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[[1-(1-adamantyl)ethylamino]methyl]prop-2-enoate?
The canonical SMILES for ethyl 2-[[1-(1-adamantyl)ethylamino]methyl]prop-2-enoate is C=C(CNC(C)C12CC3CC(CC(C3)C1)C2)C(=O)OCC.
What is the InChIKey of ethyl 2-[[1-(1-adamantyl)ethylamino]methyl]prop-2-enoate?
The InChIKey is HAJNMSNUJSBYEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO2/c1-4-21-17(20)12(2)11-19-13(3)18-8-14-5-15(9-18)7-16(6-14)10-18/h13-16,19H,2,4-11H2,1,3H3.
What are the key properties of ethyl 2-[[1-(1-adamantyl)ethylamino]methyl]prop-2-enoate?
ethyl 2-[[1-(1-adamantyl)ethylamino]methyl]prop-2-enoate has a molecular weight of 291.44 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1-(1-adamantyl)ethylamino]methyl]prop-2-enoate is sourced from PubChem (CID 103231602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).