methyl 2-[(dimethylamino)methyl]-6-(4-methylphenyl)cyclohexane-1-carboxylate

C18H27NO2 — CID 22896851

IUPACmethyl 2-[(dimethylamino)methyl]-6-(4-methylphenyl)cyclohexane-1-carboxylate
SMILESCOC(=O)C1C(CN(C)C)CCCC1c1ccc(C)cc1
InChIInChI=1S/C18H27NO2/c1-13-8-10-14(11-9-13)16-7-5-6-15(12-19(2)3)17(16)18(20)21-4/h8-11,15-17H,5-7,12H2,1-4H3
InChIKeyRZZNRPFUCHSYNQ-UHFFFAOYSA-N
MW289.42 g/mol
LogP3.23
Rot. Bonds4

About methyl 2-[(dimethylamino)methyl]-6-(4-methylphenyl)cyclohexane-1-carboxylate

methyl 2-[(dimethylamino)methyl]-6-(4-methylphenyl)cyclohexane-1-carboxylate (PubChem CID 22896851) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is methyl 2-[(dimethylamino)methyl]-6-(4-methylphenyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(dimethylamino)methyl]-6-(4-methylphenyl)cyclohexane-1-carboxylate
PubChem CID22896851
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Namemethyl 2-[(dimethylamino)methyl]-6-(4-methylphenyl)cyclohexane-1-carboxylate
SMILESCOC(=O)C1C(CN(C)C)CCCC1c1ccc(C)cc1
InChIInChI=1S/C18H27NO2/c1-13-8-10-14(11-9-13)16-7-5-6-15(12-19(2)3)17(16)18(20)21-4/h8-11,15-17H,5-7,12H2,1-4H3
InChIKeyRZZNRPFUCHSYNQ-UHFFFAOYSA-N
XLogP3.23
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[2-(4-methylphenyl)cycloheptyl]acetate
CID 82245970
methyl 2-[(dimethylamino)methyl]cyclohexane-1-carboxylate
CID 145395402
methyl 8-(4-methylphenyl)-5-azatricyclo[4.3.0.01,4]nonane-7-carboxylate
CID 146258576
cis-(1R,2R)-2-(4-methylphenyl)cyclopentan-1-ol
CID 26594915
methyl (1R,2S,3R,5S,6S)-6-hydroxy-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 100975133
dimethyl 2-(4-aminophenyl)-4-(4-methylphenyl)cyclobutane-1,3-dicarboxylate
CID 130368600
dimethyl (5R,6R,7S)-2-(dimethylamino)-5-(4-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6,7-dicarboxylate
CID 71606638
methyl 8-(3-fluoropropyl)-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 18714484
N-[2-[(dimethylamino)methyl]cyclohexyl]-1-methyl-2-(4-methylphenyl)-6-oxopiperidine-3-carboxamide
CID 110279185
trans-(1R,2R)-2-(4-methylphenyl)cyclohexane-1-carboxylic acid
CID 54256967
cis-(1S,2S)-N-methyl-2-(4-methylphenyl)cyclopentan-1-amine
CID 94869351
methyl 3-[(1S,2R)-2-phenylcyclopentyl]propanoate
CID 101026694

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(dimethylamino)methyl]-6-(4-methylphenyl)cyclohexane-1-carboxylate?
The IUPAC name of methyl 2-[(dimethylamino)methyl]-6-(4-methylphenyl)cyclohexane-1-carboxylate (CID 22896851) is methyl 2-[(dimethylamino)methyl]-6-(4-methylphenyl)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 2-[(dimethylamino)methyl]-6-(4-methylphenyl)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 2-[(dimethylamino)methyl]-6-(4-methylphenyl)cyclohexane-1-carboxylate is COC(=O)C1C(CN(C)C)CCCC1c1ccc(C)cc1.
What is the InChIKey of methyl 2-[(dimethylamino)methyl]-6-(4-methylphenyl)cyclohexane-1-carboxylate?
The InChIKey is RZZNRPFUCHSYNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2/c1-13-8-10-14(11-9-13)16-7-5-6-15(12-19(2)3)17(16)18(20)21-4/h8-11,15-17H,5-7,12H2,1-4H3.
What are the key properties of methyl 2-[(dimethylamino)methyl]-6-(4-methylphenyl)cyclohexane-1-carboxylate?
methyl 2-[(dimethylamino)methyl]-6-(4-methylphenyl)cyclohexane-1-carboxylate has a molecular weight of 289.42 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(dimethylamino)methyl]-6-(4-methylphenyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 22896851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).