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

C17H24ClNO2 — CID 5019658

IUPACethyl 4-[[(4-chlorophenyl)methylamino]methyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(CNCc2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H24ClNO2/c1-2-21-17(20)15-7-3-13(4-8-15)11-19-12-14-5-9-16(18)10-6-14/h5-6,9-10,13,15,19H,2-4,7-8,11-12H2,1H3
InChIKeyXXJMCUGIMYCYKX-UHFFFAOYSA-N
MW309.84 g/mol
LogP3.80
Rot. Bonds6

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

ethyl 4-[[(4-chlorophenyl)methylamino]methyl]cyclohexane-1-carboxylate (PubChem CID 5019658) has the molecular formula C17H24ClNO2 and a molecular weight of 309.84 g/mol. Its IUPAC name is ethyl 4-[[(4-chlorophenyl)methylamino]methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[(4-chlorophenyl)methylamino]methyl]cyclohexane-1-carboxylate
PubChem CID5019658
Molecular FormulaC17H24ClNO2
Molecular Weight309.84 g/mol
Exact Mass309.15
IUPAC Nameethyl 4-[[(4-chlorophenyl)methylamino]methyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(CNCc2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H24ClNO2/c1-2-21-17(20)15-7-3-13(4-8-15)11-19-12-14-5-9-16(18)10-6-14/h5-6,9-10,13,15,19H,2-4,7-8,11-12H2,1H3
InChIKeyXXJMCUGIMYCYKX-UHFFFAOYSA-N
XLogP3.80
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.84
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(4-chlorophenyl)methylamino]methyl]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[[(4-chlorophenyl)methylamino]methyl]cyclohexane-1-carboxylate (CID 5019658) is ethyl 4-[[(4-chlorophenyl)methylamino]methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[[(4-chlorophenyl)methylamino]methyl]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[[(4-chlorophenyl)methylamino]methyl]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(CNCc2ccc(Cl)cc2)CC1.
What is the InChIKey of ethyl 4-[[(4-chlorophenyl)methylamino]methyl]cyclohexane-1-carboxylate?
The InChIKey is XXJMCUGIMYCYKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClNO2/c1-2-21-17(20)15-7-3-13(4-8-15)11-19-12-14-5-9-16(18)10-6-14/h5-6,9-10,13,15,19H,2-4,7-8,11-12H2,1H3.
What are the key properties of ethyl 4-[[(4-chlorophenyl)methylamino]methyl]cyclohexane-1-carboxylate?
ethyl 4-[[(4-chlorophenyl)methylamino]methyl]cyclohexane-1-carboxylate has a molecular weight of 309.84 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(4-chlorophenyl)methylamino]methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 5019658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).