methyl 2-[2-[[(3-methylcyclohexyl)amino]methyl]phenyl]acetate

C17H25NO2 — CID 115461590

IUPACmethyl 2-[2-[[(3-methylcyclohexyl)amino]methyl]phenyl]acetate
SMILESCOC(=O)Cc1ccccc1CNC1CCCC(C)C1
InChIInChI=1S/C17H25NO2/c1-13-6-5-9-16(10-13)18-12-15-8-4-3-7-14(15)11-17(19)20-2/h3-4,7-8,13,16,18H,5-6,9-12H2,1-2H3
InChIKeyPQJHPQKZHMNDRJ-UHFFFAOYSA-N
MW275.39 g/mol
LogP3.07
Rot. Bonds5

About methyl 2-[2-[[(3-methylcyclohexyl)amino]methyl]phenyl]acetate

methyl 2-[2-[[(3-methylcyclohexyl)amino]methyl]phenyl]acetate (PubChem CID 115461590) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is methyl 2-[2-[[(3-methylcyclohexyl)amino]methyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[[(3-methylcyclohexyl)amino]methyl]phenyl]acetate
PubChem CID115461590
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Namemethyl 2-[2-[[(3-methylcyclohexyl)amino]methyl]phenyl]acetate
SMILESCOC(=O)Cc1ccccc1CNC1CCCC(C)C1
InChIInChI=1S/C17H25NO2/c1-13-6-5-9-16(10-13)18-12-15-8-4-3-7-14(15)11-17(19)20-2/h3-4,7-8,13,16,18H,5-6,9-12H2,1-2H3
InChIKeyPQJHPQKZHMNDRJ-UHFFFAOYSA-N
XLogP3.07
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[2-[(cycloheptylamino)methyl]phenyl]acetate
CID 115461578
N-[(2-fluorophenyl)methyl]-3-methylcyclohexan-1-amine
CID 43178807
3-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]cyclohexan-1-amine
CID 43216462
3-methyl-N-(naphthalen-1-ylmethyl)cyclohexan-1-amine
CID 43317418
methyl 2-[2-[(2,6-dimethylpiperidin-1-yl)methyl]phenyl]acetate
CID 115462531
methyl 3-[[(3-methylcyclohexyl)amino]methyl]furan-2-carboxylate
CID 43775479
3-methyl-N-[(2-propan-2-yloxyphenyl)methyl]cyclohexan-1-amine
CID 43432544
3-methyl-N-[(2-nitrophenyl)methyl]cyclohexan-1-amine
CID 43317674
2-chloro-6-[[(3-methylcyclohexyl)amino]methyl]phenol
CID 112554031
methyl 2-[2-[[(2,3-dimethylcyclopentyl)amino]methyl]phenyl]acetate
CID 115462069
N-[(2,3-dichlorophenyl)methyl]-3-methylcyclohexan-1-amine
CID 43317453
4-[[(3-methylcyclohexyl)amino]methyl]benzene-1,3-diol
CID 43317735

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[(3-methylcyclohexyl)amino]methyl]phenyl]acetate?
The IUPAC name of methyl 2-[2-[[(3-methylcyclohexyl)amino]methyl]phenyl]acetate (CID 115461590) is methyl 2-[2-[[(3-methylcyclohexyl)amino]methyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[2-[[(3-methylcyclohexyl)amino]methyl]phenyl]acetate?
The canonical SMILES for methyl 2-[2-[[(3-methylcyclohexyl)amino]methyl]phenyl]acetate is COC(=O)Cc1ccccc1CNC1CCCC(C)C1.
What is the InChIKey of methyl 2-[2-[[(3-methylcyclohexyl)amino]methyl]phenyl]acetate?
The InChIKey is PQJHPQKZHMNDRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-13-6-5-9-16(10-13)18-12-15-8-4-3-7-14(15)11-17(19)20-2/h3-4,7-8,13,16,18H,5-6,9-12H2,1-2H3.
What are the key properties of methyl 2-[2-[[(3-methylcyclohexyl)amino]methyl]phenyl]acetate?
methyl 2-[2-[[(3-methylcyclohexyl)amino]methyl]phenyl]acetate has a molecular weight of 275.39 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[[(3-methylcyclohexyl)amino]methyl]phenyl]acetate is sourced from PubChem (CID 115461590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).