ethyl 4-[[(2-methylphenyl)methylamino]methyl]cyclohexane-1-carboxylate

C18H27NO2 — CID 5020073

IUPACethyl 4-[[(2-methylphenyl)methylamino]methyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(CNCc2ccccc2C)CC1
InChIInChI=1S/C18H27NO2/c1-3-21-18(20)16-10-8-15(9-11-16)12-19-13-17-7-5-4-6-14(17)2/h4-7,15-16,19H,3,8-13H2,1-2H3
InChIKeyMILKNGXXDIEODA-UHFFFAOYSA-N
MW289.42 g/mol
LogP3.45
Rot. Bonds6

About ethyl 4-[[(2-methylphenyl)methylamino]methyl]cyclohexane-1-carboxylate

ethyl 4-[[(2-methylphenyl)methylamino]methyl]cyclohexane-1-carboxylate (PubChem CID 5020073) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is ethyl 4-[[(2-methylphenyl)methylamino]methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[(2-methylphenyl)methylamino]methyl]cyclohexane-1-carboxylate
PubChem CID5020073
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Nameethyl 4-[[(2-methylphenyl)methylamino]methyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(CNCc2ccccc2C)CC1
InChIInChI=1S/C18H27NO2/c1-3-21-18(20)16-10-8-15(9-11-16)12-19-13-17-7-5-4-6-14(17)2/h4-7,15-16,19H,3,8-13H2,1-2H3
InChIKeyMILKNGXXDIEODA-UHFFFAOYSA-N
XLogP3.45
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(2-methylphenyl)methylamino]methyl]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[[(2-methylphenyl)methylamino]methyl]cyclohexane-1-carboxylate (CID 5020073) is ethyl 4-[[(2-methylphenyl)methylamino]methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[[(2-methylphenyl)methylamino]methyl]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[[(2-methylphenyl)methylamino]methyl]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(CNCc2ccccc2C)CC1.
What is the InChIKey of ethyl 4-[[(2-methylphenyl)methylamino]methyl]cyclohexane-1-carboxylate?
The InChIKey is MILKNGXXDIEODA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2/c1-3-21-18(20)16-10-8-15(9-11-16)12-19-13-17-7-5-4-6-14(17)2/h4-7,15-16,19H,3,8-13H2,1-2H3.
What are the key properties of ethyl 4-[[(2-methylphenyl)methylamino]methyl]cyclohexane-1-carboxylate?
ethyl 4-[[(2-methylphenyl)methylamino]methyl]cyclohexane-1-carboxylate has a molecular weight of 289.42 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(2-methylphenyl)methylamino]methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 5020073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).