methyl 2-[[(2-hydroxycyclohexyl)-methylamino]methyl]benzoate

C16H23NO3 — CID 102632732

IUPACmethyl 2-[[(2-hydroxycyclohexyl)-methylamino]methyl]benzoate
SMILESCOC(=O)c1ccccc1CN(C)C1CCCCC1O
InChIInChI=1S/C16H23NO3/c1-17(14-9-5-6-10-15(14)18)11-12-7-3-4-8-13(12)16(19)20-2/h3-4,7-8,14-15,18H,5-6,9-11H2,1-2H3
InChIKeyHRDDGMVJPBAVOY-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.21
Rot. Bonds4

About methyl 2-[[(2-hydroxycyclohexyl)-methylamino]methyl]benzoate

methyl 2-[[(2-hydroxycyclohexyl)-methylamino]methyl]benzoate (PubChem CID 102632732) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is methyl 2-[[(2-hydroxycyclohexyl)-methylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[(2-hydroxycyclohexyl)-methylamino]methyl]benzoate
PubChem CID102632732
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Namemethyl 2-[[(2-hydroxycyclohexyl)-methylamino]methyl]benzoate
SMILESCOC(=O)c1ccccc1CN(C)C1CCCCC1O
InChIInChI=1S/C16H23NO3/c1-17(14-9-5-6-10-15(14)18)11-12-7-3-4-8-13(12)16(19)20-2/h3-4,7-8,14-15,18H,5-6,9-11H2,1-2H3
InChIKeyHRDDGMVJPBAVOY-UHFFFAOYSA-N
XLogP2.21
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[[methyl-[(1R,2R)-2-methylsulfonylcyclohexyl]amino]methyl]benzoate
CID 124776937
methyl 2-[[methyl-(2-methyloxolan-3-yl)amino]methyl]benzoate
CID 82968974
methyl 2-[[cyclopropylmethyl(methyl)amino]methyl]benzoate
CID 82969568
trans-(1R,2R)-2-[methyl-[(2-methylphenyl)methyl]amino]cyclopentan-1-ol
CID 102734447
methyl 2-[[methyl(thiolan-3-yl)amino]methyl]benzoate
CID 82969785
methyl 2-[[cyclopropyl(2-hydroxyethyl)amino]methyl]benzoate
CID 82969182
methyl 2-[2-[[methyl-(2-methylcyclohexyl)amino]methyl]phenyl]acetate
CID 115462776
methyl 2-[[cyclobutyl(3-hydroxypropyl)amino]methyl]benzoate
CID 102848899
methyl 2-[[cyclopropyl-(1,1-dioxothiolan-3-yl)amino]methyl]benzoate
CID 122157832
methyl 2-[[bis(2-methoxyethyl)amino]methyl]benzoate
CID 82969793
acetic acid;copper;2-[[[(1S,2S)-2-[(2-hydroxyphenyl)methyl-methylamino]cyclohexyl]-methylamino]methyl]phenol
CID 11496596
methyl 2-[[ethyl(oxolan-2-ylmethyl)amino]methyl]benzoate
CID 82969495

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2-hydroxycyclohexyl)-methylamino]methyl]benzoate?
The IUPAC name of methyl 2-[[(2-hydroxycyclohexyl)-methylamino]methyl]benzoate (CID 102632732) is methyl 2-[[(2-hydroxycyclohexyl)-methylamino]methyl]benzoate.
What is the SMILES notation for methyl 2-[[(2-hydroxycyclohexyl)-methylamino]methyl]benzoate?
The canonical SMILES for methyl 2-[[(2-hydroxycyclohexyl)-methylamino]methyl]benzoate is COC(=O)c1ccccc1CN(C)C1CCCCC1O.
What is the InChIKey of methyl 2-[[(2-hydroxycyclohexyl)-methylamino]methyl]benzoate?
The InChIKey is HRDDGMVJPBAVOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-17(14-9-5-6-10-15(14)18)11-12-7-3-4-8-13(12)16(19)20-2/h3-4,7-8,14-15,18H,5-6,9-11H2,1-2H3.
What are the key properties of methyl 2-[[(2-hydroxycyclohexyl)-methylamino]methyl]benzoate?
methyl 2-[[(2-hydroxycyclohexyl)-methylamino]methyl]benzoate has a molecular weight of 277.36 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2-hydroxycyclohexyl)-methylamino]methyl]benzoate is sourced from PubChem (CID 102632732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).