ethyl 4-[(2,4-dimethylphenyl)methylamino]cyclohexane-1-carboxylate

C18H27NO2 — CID 60934439

IUPACethyl 4-[(2,4-dimethylphenyl)methylamino]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(NCc2ccc(C)cc2C)CC1
InChIInChI=1S/C18H27NO2/c1-4-21-18(20)15-7-9-17(10-8-15)19-12-16-6-5-13(2)11-14(16)3/h5-6,11,15,17,19H,4,7-10,12H2,1-3H3
InChIKeyDWKITABPCYEGGV-UHFFFAOYSA-N
MW289.42 g/mol
LogP3.51
Rot. Bonds5

About ethyl 4-[(2,4-dimethylphenyl)methylamino]cyclohexane-1-carboxylate

ethyl 4-[(2,4-dimethylphenyl)methylamino]cyclohexane-1-carboxylate (PubChem CID 60934439) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is ethyl 4-[(2,4-dimethylphenyl)methylamino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2,4-dimethylphenyl)methylamino]cyclohexane-1-carboxylate
PubChem CID60934439
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Nameethyl 4-[(2,4-dimethylphenyl)methylamino]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(NCc2ccc(C)cc2C)CC1
InChIInChI=1S/C18H27NO2/c1-4-21-18(20)15-7-9-17(10-8-15)19-12-16-6-5-13(2)11-14(16)3/h5-6,11,15,17,19H,4,7-10,12H2,1-3H3
InChIKeyDWKITABPCYEGGV-UHFFFAOYSA-N
XLogP3.51
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-[(3-bromo-4-chlorophenyl)methylamino]cyclohexane-1-carboxylate
CID 83232807
ethyl 4-[(1,3-dimethylpyrazol-4-yl)methylamino]cyclohexane-1-carboxylate
CID 83089059
ethyl 4-[(4-chlorothiophen-2-yl)methylamino]cyclohexane-1-carboxylate
CID 79419998
ethyl 4-(thiophen-2-ylmethylamino)cyclohexane-1-carboxylate
CID 54867048
4-[(4-bromo-2-methylphenyl)methylamino]cyclohexane-1-carboxylic acid
CID 120509710
ethyl 4-[(5-hydroxy-2-pyridinyl)methylamino]cyclohexane-1-carboxylate
CID 79781511
N-[[4-(2,4-dimethylphenyl)sulfanyl-2-methylphenyl]methyl]cyclopropanamine
CID 63804914
ethyl 1-[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111157386
4-[[2-methyl-4-(trifluoromethyl)phenyl]methylamino]cyclohexane-1-carboxylic acid
CID 120509707
2-[(cyclobutylamino)methyl]-5-methylbenzoic acid
CID 117220813
ethyl 4-(2-hydroxyethylamino)cyclohexane-1-carboxylate
CID 66671278
ethyl 4-[(5-methyl-1H-imidazol-4-yl)methylamino]cyclohexane-1-carboxylate
CID 55114741

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2,4-dimethylphenyl)methylamino]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[(2,4-dimethylphenyl)methylamino]cyclohexane-1-carboxylate (CID 60934439) is ethyl 4-[(2,4-dimethylphenyl)methylamino]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[(2,4-dimethylphenyl)methylamino]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[(2,4-dimethylphenyl)methylamino]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(NCc2ccc(C)cc2C)CC1.
What is the InChIKey of ethyl 4-[(2,4-dimethylphenyl)methylamino]cyclohexane-1-carboxylate?
The InChIKey is DWKITABPCYEGGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2/c1-4-21-18(20)15-7-9-17(10-8-15)19-12-16-6-5-13(2)11-14(16)3/h5-6,11,15,17,19H,4,7-10,12H2,1-3H3.
What are the key properties of ethyl 4-[(2,4-dimethylphenyl)methylamino]cyclohexane-1-carboxylate?
ethyl 4-[(2,4-dimethylphenyl)methylamino]cyclohexane-1-carboxylate has a molecular weight of 289.42 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2,4-dimethylphenyl)methylamino]cyclohexane-1-carboxylate is sourced from PubChem (CID 60934439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).