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

C18H27ClNO2- — CID 53351025

IUPACethyl 4-[[(2-methylphenyl)methylamino]methyl]cyclohexane-1-carboxylate chloride
SMILESCCOC(=O)C1CCC(CNCc2ccccc2C)CC1.[Cl-]
InChIInChI=1S/C18H27NO2.ClH/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;1H/p-1
InChIKeyGWIDVSDCWKGDET-UHFFFAOYSA-M
MW324.87 g/mol
LogP0.46
Rot. Bonds6

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

ethyl 4-[[(2-methylphenyl)methylamino]methyl]cyclohexane-1-carboxylate chloride (PubChem CID 53351025) has the molecular formula C18H27ClNO2- and a molecular weight of 324.87 g/mol. Its IUPAC name is ethyl 4-[[(2-methylphenyl)methylamino]methyl]cyclohexane-1-carboxylate chloride.

Molecular Properties

Compound Nameethyl 4-[[(2-methylphenyl)methylamino]methyl]cyclohexane-1-carboxylate chloride
PubChem CID53351025
Molecular FormulaC18H27ClNO2-
Molecular Weight324.87 g/mol
Exact Mass324.17
IUPAC Nameethyl 4-[[(2-methylphenyl)methylamino]methyl]cyclohexane-1-carboxylate chloride
SMILESCCOC(=O)C1CCC(CNCc2ccccc2C)CC1.[Cl-]
InChIInChI=1S/C18H27NO2.ClH/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;1H/p-1
InChIKeyGWIDVSDCWKGDET-UHFFFAOYSA-M
XLogP0.46
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.87
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[(2-methylphenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
CID 5019663
ethyl 1-[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111157737
ethyl 4-phenylcyclohexane-1-carboxylate
CID 15047124
1,2-difluorobenzene;ethyl cyclopropanecarboxylate
CID 145194547
4-(aminomethyl)-N-[(2-methylphenyl)methyl]cyclohexane-1-carboxamide
CID 79526884
ethyl 1-[(Z)-2-cyano-3-[(2-methylphenyl)methylamino]prop-2-enoyl]piperidine-4-carboxylate
CID 108831281
ethyl 4-(methylaminomethyl)cyclohexane-1-carboxylate
CID 20757661
ethyl 4-[(2,4-dimethylphenyl)methylamino]cyclohexane-1-carboxylate
CID 60934439
4-[[(2,3-dimethylphenyl)methylamino]methyl]cyclohexan-1-ol
CID 114147038
ethyl 1-[2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl]piperidine-4-carboxylate
CID 78787338
benzyl-[(4-ethoxycarbonylcyclohexyl)methyl]azanium
CID 3280557
ethyl 1-[1-[(2-methylphenyl)methyl]-4-pyridin-4-ylpyrrole-2-carbonyl]piperidine-4-carboxylate
CID 53159779

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(2-methylphenyl)methylamino]methyl]cyclohexane-1-carboxylate chloride?
The IUPAC name of ethyl 4-[[(2-methylphenyl)methylamino]methyl]cyclohexane-1-carboxylate chloride (CID 53351025) is ethyl 4-[[(2-methylphenyl)methylamino]methyl]cyclohexane-1-carboxylate chloride.
What is the SMILES notation for ethyl 4-[[(2-methylphenyl)methylamino]methyl]cyclohexane-1-carboxylate chloride?
The canonical SMILES for ethyl 4-[[(2-methylphenyl)methylamino]methyl]cyclohexane-1-carboxylate chloride is CCOC(=O)C1CCC(CNCc2ccccc2C)CC1.[Cl-].
What is the InChIKey of ethyl 4-[[(2-methylphenyl)methylamino]methyl]cyclohexane-1-carboxylate chloride?
The InChIKey is GWIDVSDCWKGDET-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H27NO2.ClH/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;1H/p-1.
What are the key properties of ethyl 4-[[(2-methylphenyl)methylamino]methyl]cyclohexane-1-carboxylate chloride?
ethyl 4-[[(2-methylphenyl)methylamino]methyl]cyclohexane-1-carboxylate chloride has a molecular weight of 324.87 g/mol, XLogP of 0.46, 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 chloride is sourced from PubChem (CID 53351025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).