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

C13H23NO2 — CID 103234022

IUPACethyl 2-[[(4-methylcyclohexyl)amino]methyl]prop-2-enoate
SMILESC=C(CNC1CCC(C)CC1)C(=O)OCC
InChIInChI=1S/C13H23NO2/c1-4-16-13(15)11(3)9-14-12-7-5-10(2)6-8-12/h10,12,14H,3-9H2,1-2H3
InChIKeyVODMYLQBWVPNKN-UHFFFAOYSA-N
MW225.33 g/mol
LogP2.27
Rot. Bonds5

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

ethyl 2-[[(4-methylcyclohexyl)amino]methyl]prop-2-enoate (PubChem CID 103234022) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is ethyl 2-[[(4-methylcyclohexyl)amino]methyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[[(4-methylcyclohexyl)amino]methyl]prop-2-enoate
PubChem CID103234022
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Nameethyl 2-[[(4-methylcyclohexyl)amino]methyl]prop-2-enoate
SMILESC=C(CNC1CCC(C)CC1)C(=O)OCC
InChIInChI=1S/C13H23NO2/c1-4-16-13(15)11(3)9-14-12-7-5-10(2)6-8-12/h10,12,14H,3-9H2,1-2H3
InChIKeyVODMYLQBWVPNKN-UHFFFAOYSA-N
XLogP2.27
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 52.27
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-[[(4-methylcyclohexyl)amino]methyl]prop-2-enoate?
The IUPAC name of ethyl 2-[[(4-methylcyclohexyl)amino]methyl]prop-2-enoate (CID 103234022) is ethyl 2-[[(4-methylcyclohexyl)amino]methyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[[(4-methylcyclohexyl)amino]methyl]prop-2-enoate?
The canonical SMILES for ethyl 2-[[(4-methylcyclohexyl)amino]methyl]prop-2-enoate is C=C(CNC1CCC(C)CC1)C(=O)OCC.
What is the InChIKey of ethyl 2-[[(4-methylcyclohexyl)amino]methyl]prop-2-enoate?
The InChIKey is VODMYLQBWVPNKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2/c1-4-16-13(15)11(3)9-14-12-7-5-10(2)6-8-12/h10,12,14H,3-9H2,1-2H3.
What are the key properties of ethyl 2-[[(4-methylcyclohexyl)amino]methyl]prop-2-enoate?
ethyl 2-[[(4-methylcyclohexyl)amino]methyl]prop-2-enoate has a molecular weight of 225.33 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(4-methylcyclohexyl)amino]methyl]prop-2-enoate is sourced from PubChem (CID 103234022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).