methyl 2-[2-[[methyl-(2-methylcyclohexyl)amino]methyl]phenyl]acetate

C18H27NO2 — CID 115462776

IUPACmethyl 2-[2-[[methyl-(2-methylcyclohexyl)amino]methyl]phenyl]acetate
SMILESCOC(=O)Cc1ccccc1CN(C)C1CCCCC1C
InChIInChI=1S/C18H27NO2/c1-14-8-4-7-11-17(14)19(2)13-16-10-6-5-9-15(16)12-18(20)21-3/h5-6,9-10,14,17H,4,7-8,11-13H2,1-3H3
InChIKeyNJNQWUILTOGWEA-UHFFFAOYSA-N
MW289.42 g/mol
LogP3.41
Rot. Bonds5

About methyl 2-[2-[[methyl-(2-methylcyclohexyl)amino]methyl]phenyl]acetate

methyl 2-[2-[[methyl-(2-methylcyclohexyl)amino]methyl]phenyl]acetate (PubChem CID 115462776) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is methyl 2-[2-[[methyl-(2-methylcyclohexyl)amino]methyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[[methyl-(2-methylcyclohexyl)amino]methyl]phenyl]acetate
PubChem CID115462776
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Namemethyl 2-[2-[[methyl-(2-methylcyclohexyl)amino]methyl]phenyl]acetate
SMILESCOC(=O)Cc1ccccc1CN(C)C1CCCCC1C
InChIInChI=1S/C18H27NO2/c1-14-8-4-7-11-17(14)19(2)13-16-10-6-5-9-15(16)12-18(20)21-3/h5-6,9-10,14,17H,4,7-8,11-13H2,1-3H3
InChIKeyNJNQWUILTOGWEA-UHFFFAOYSA-N
XLogP3.41
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[methyl-(2-methylcyclohexyl)amino]methyl]phenyl]acetate?
The IUPAC name of methyl 2-[2-[[methyl-(2-methylcyclohexyl)amino]methyl]phenyl]acetate (CID 115462776) is methyl 2-[2-[[methyl-(2-methylcyclohexyl)amino]methyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[2-[[methyl-(2-methylcyclohexyl)amino]methyl]phenyl]acetate?
The canonical SMILES for methyl 2-[2-[[methyl-(2-methylcyclohexyl)amino]methyl]phenyl]acetate is COC(=O)Cc1ccccc1CN(C)C1CCCCC1C.
What is the InChIKey of methyl 2-[2-[[methyl-(2-methylcyclohexyl)amino]methyl]phenyl]acetate?
The InChIKey is NJNQWUILTOGWEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2/c1-14-8-4-7-11-17(14)19(2)13-16-10-6-5-9-15(16)12-18(20)21-3/h5-6,9-10,14,17H,4,7-8,11-13H2,1-3H3.
What are the key properties of methyl 2-[2-[[methyl-(2-methylcyclohexyl)amino]methyl]phenyl]acetate?
methyl 2-[2-[[methyl-(2-methylcyclohexyl)amino]methyl]phenyl]acetate has a molecular weight of 289.42 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[[methyl-(2-methylcyclohexyl)amino]methyl]phenyl]acetate is sourced from PubChem (CID 115462776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).