ethyl 2-[[(2,4-dimethylcyclohexyl)amino]methyl]prop-2-enoate

C14H25NO2 — CID 103251981

IUPACethyl 2-[[(2,4-dimethylcyclohexyl)amino]methyl]prop-2-enoate
SMILESC=C(CNC1CCC(C)CC1C)C(=O)OCC
InChIInChI=1S/C14H25NO2/c1-5-17-14(16)12(4)9-15-13-7-6-10(2)8-11(13)3/h10-11,13,15H,4-9H2,1-3H3
InChIKeyFMVBFEISRFHWMJ-UHFFFAOYSA-N
MW239.36 g/mol
LogP2.52
Rot. Bonds5

About ethyl 2-[[(2,4-dimethylcyclohexyl)amino]methyl]prop-2-enoate

ethyl 2-[[(2,4-dimethylcyclohexyl)amino]methyl]prop-2-enoate (PubChem CID 103251981) has the molecular formula C14H25NO2 and a molecular weight of 239.36 g/mol. Its IUPAC name is ethyl 2-[[(2,4-dimethylcyclohexyl)amino]methyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[[(2,4-dimethylcyclohexyl)amino]methyl]prop-2-enoate
PubChem CID103251981
Molecular FormulaC14H25NO2
Molecular Weight239.36 g/mol
Exact Mass239.19
IUPAC Nameethyl 2-[[(2,4-dimethylcyclohexyl)amino]methyl]prop-2-enoate
SMILESC=C(CNC1CCC(C)CC1C)C(=O)OCC
InChIInChI=1S/C14H25NO2/c1-5-17-14(16)12(4)9-15-13-7-6-10(2)8-11(13)3/h10-11,13,15H,4-9H2,1-3H3
InChIKeyFMVBFEISRFHWMJ-UHFFFAOYSA-N
XLogP2.52
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 52.52
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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2,4-dimethylcyclohexyl)amino]methyl]prop-2-enoate?
The IUPAC name of ethyl 2-[[(2,4-dimethylcyclohexyl)amino]methyl]prop-2-enoate (CID 103251981) is ethyl 2-[[(2,4-dimethylcyclohexyl)amino]methyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[[(2,4-dimethylcyclohexyl)amino]methyl]prop-2-enoate?
The canonical SMILES for ethyl 2-[[(2,4-dimethylcyclohexyl)amino]methyl]prop-2-enoate is C=C(CNC1CCC(C)CC1C)C(=O)OCC.
What is the InChIKey of ethyl 2-[[(2,4-dimethylcyclohexyl)amino]methyl]prop-2-enoate?
The InChIKey is FMVBFEISRFHWMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO2/c1-5-17-14(16)12(4)9-15-13-7-6-10(2)8-11(13)3/h10-11,13,15H,4-9H2,1-3H3.
What are the key properties of ethyl 2-[[(2,4-dimethylcyclohexyl)amino]methyl]prop-2-enoate?
ethyl 2-[[(2,4-dimethylcyclohexyl)amino]methyl]prop-2-enoate has a molecular weight of 239.36 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2,4-dimethylcyclohexyl)amino]methyl]prop-2-enoate is sourced from PubChem (CID 103251981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).