methyl 2-[2-[[(4-hydroxycyclohexyl)methylamino]methyl]phenyl]acetate

C17H25NO3 — CID 106133501

IUPACmethyl 2-[2-[[(4-hydroxycyclohexyl)methylamino]methyl]phenyl]acetate
SMILESCOC(=O)Cc1ccccc1CNCC1CCC(O)CC1
InChIInChI=1S/C17H25NO3/c1-21-17(20)10-14-4-2-3-5-15(14)12-18-11-13-6-8-16(19)9-7-13/h2-5,13,16,18-19H,6-12H2,1H3
InChIKeyLSLHMCCZVQAJSR-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.04
Rot. Bonds6

About methyl 2-[2-[[(4-hydroxycyclohexyl)methylamino]methyl]phenyl]acetate

methyl 2-[2-[[(4-hydroxycyclohexyl)methylamino]methyl]phenyl]acetate (PubChem CID 106133501) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is methyl 2-[2-[[(4-hydroxycyclohexyl)methylamino]methyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[[(4-hydroxycyclohexyl)methylamino]methyl]phenyl]acetate
PubChem CID106133501
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Namemethyl 2-[2-[[(4-hydroxycyclohexyl)methylamino]methyl]phenyl]acetate
SMILESCOC(=O)Cc1ccccc1CNCC1CCC(O)CC1
InChIInChI=1S/C17H25NO3/c1-21-17(20)10-14-4-2-3-5-15(14)12-18-11-13-6-8-16(19)9-7-13/h2-5,13,16,18-19H,6-12H2,1H3
InChIKeyLSLHMCCZVQAJSR-UHFFFAOYSA-N
XLogP2.04
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[[2-(methoxymethyl)phenyl]methylamino]methyl]cyclopentan-1-ol
CID 114146215
4-[[[2-(trifluoromethyl)phenyl]methylamino]methyl]cyclohexan-1-ol
CID 106124800
4-[[(2,3-dimethylphenyl)methylamino]methyl]cyclohexan-1-ol
CID 114147038
methyl 2-[2-[(2-methylsulfanylethylamino)methyl]phenyl]acetate
CID 115462010
1-[[2-[(cyclopropylmethylamino)methyl]phenyl]methyl]piperidin-4-ol
CID 111778142
methyl 2-[2-[(cycloheptylamino)methyl]phenyl]acetate
CID 115461578
methyl 2-[2-[(2,2-difluoroethylamino)methyl]phenyl]acetate
CID 115462288
methyl 2-[2-[(prop-2-enylamino)methyl]phenyl]acetate
CID 115461356
2-[2-(aminomethyl)phenyl]-N-[(4-hydroxycyclohexyl)methyl]acetamide
CID 106135698
methyl 2-[2-[(1-cyclopropylethylamino)methyl]phenyl]acetate
CID 115461620
methyl 2-[2-[[2-(carbamoylamino)ethylamino]methyl]phenyl]acetate
CID 83113830
2-chloro-6-[[(4-hydroxycyclohexyl)methylamino]methyl]phenol
CID 114146992

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[(4-hydroxycyclohexyl)methylamino]methyl]phenyl]acetate?
The IUPAC name of methyl 2-[2-[[(4-hydroxycyclohexyl)methylamino]methyl]phenyl]acetate (CID 106133501) is methyl 2-[2-[[(4-hydroxycyclohexyl)methylamino]methyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[2-[[(4-hydroxycyclohexyl)methylamino]methyl]phenyl]acetate?
The canonical SMILES for methyl 2-[2-[[(4-hydroxycyclohexyl)methylamino]methyl]phenyl]acetate is COC(=O)Cc1ccccc1CNCC1CCC(O)CC1.
What is the InChIKey of methyl 2-[2-[[(4-hydroxycyclohexyl)methylamino]methyl]phenyl]acetate?
The InChIKey is LSLHMCCZVQAJSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-21-17(20)10-14-4-2-3-5-15(14)12-18-11-13-6-8-16(19)9-7-13/h2-5,13,16,18-19H,6-12H2,1H3.
What are the key properties of methyl 2-[2-[[(4-hydroxycyclohexyl)methylamino]methyl]phenyl]acetate?
methyl 2-[2-[[(4-hydroxycyclohexyl)methylamino]methyl]phenyl]acetate has a molecular weight of 291.39 g/mol, XLogP of 2.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[[(4-hydroxycyclohexyl)methylamino]methyl]phenyl]acetate is sourced from PubChem (CID 106133501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).