methyl 2-[2-[[3-(hydroxymethyl)-N-methylanilino]methyl]phenyl]acetate

C18H21NO3 — CID 86781702

IUPACmethyl 2-[2-[[3-(hydroxymethyl)-N-methylanilino]methyl]phenyl]acetate
SMILESCOC(=O)Cc1ccccc1CN(C)c1cccc(CO)c1
InChIInChI=1S/C18H21NO3/c1-19(17-9-5-6-14(10-17)13-20)12-16-8-4-3-7-15(16)11-18(21)22-2/h3-10,20H,11-13H2,1-2H3
InChIKeyQEICAZAIOODDMY-UHFFFAOYSA-N
MW299.37 g/mol
LogP2.53
Rot. Bonds6

About methyl 2-[2-[[3-(hydroxymethyl)-N-methylanilino]methyl]phenyl]acetate

methyl 2-[2-[[3-(hydroxymethyl)-N-methylanilino]methyl]phenyl]acetate (PubChem CID 86781702) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is methyl 2-[2-[[3-(hydroxymethyl)-N-methylanilino]methyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[[3-(hydroxymethyl)-N-methylanilino]methyl]phenyl]acetate
PubChem CID86781702
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Namemethyl 2-[2-[[3-(hydroxymethyl)-N-methylanilino]methyl]phenyl]acetate
SMILESCOC(=O)Cc1ccccc1CN(C)c1cccc(CO)c1
InChIInChI=1S/C18H21NO3/c1-19(17-9-5-6-14(10-17)13-20)12-16-8-4-3-7-15(16)11-18(21)22-2/h3-10,20H,11-13H2,1-2H3
InChIKeyQEICAZAIOODDMY-UHFFFAOYSA-N
XLogP2.53
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[(3-hydroxy-N-methylanilino)methyl]phenyl]acetic acid
CID 107736699
methyl 2-[(3-fluoro-N-methylanilino)methyl]benzoate
CID 82969804
[3-[methyl-[2-(methylamino)ethyl]amino]phenyl]methanol
CID 143612778
methyl 2-[2-(2-oxopropyl)phenyl]acetate
CID 70551388
methyl 2-[2-[[bis(2-methylpropyl)amino]methyl]phenyl]acetate
CID 115462632
ethyl 3-[[2-(2-methoxy-2-oxoethyl)phenyl]methyl-methylamino]propanoate
CID 115463319
2-[3-(hydroxymethyl)-N-methylanilino]acetonitrile
CID 130605488
methyl 2-[2-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]phenyl]acetate
CID 115462733
CID 172801156
CID 172801156
methyl 2-[2-hydroxy-3-(2-methoxy-2-oxoethyl)phenyl]acetate
CID 19356446
methyl 2-[2-[[methyl-(2-methylcyclohexyl)amino]methyl]phenyl]acetate
CID 115462776
2-[(N,3-dimethylanilino)methyl]benzohydrazide
CID 63585084

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[3-(hydroxymethyl)-N-methylanilino]methyl]phenyl]acetate?
The IUPAC name of methyl 2-[2-[[3-(hydroxymethyl)-N-methylanilino]methyl]phenyl]acetate (CID 86781702) is methyl 2-[2-[[3-(hydroxymethyl)-N-methylanilino]methyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[2-[[3-(hydroxymethyl)-N-methylanilino]methyl]phenyl]acetate?
The canonical SMILES for methyl 2-[2-[[3-(hydroxymethyl)-N-methylanilino]methyl]phenyl]acetate is COC(=O)Cc1ccccc1CN(C)c1cccc(CO)c1.
What is the InChIKey of methyl 2-[2-[[3-(hydroxymethyl)-N-methylanilino]methyl]phenyl]acetate?
The InChIKey is QEICAZAIOODDMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3/c1-19(17-9-5-6-14(10-17)13-20)12-16-8-4-3-7-15(16)11-18(21)22-2/h3-10,20H,11-13H2,1-2H3.
What are the key properties of methyl 2-[2-[[3-(hydroxymethyl)-N-methylanilino]methyl]phenyl]acetate?
methyl 2-[2-[[3-(hydroxymethyl)-N-methylanilino]methyl]phenyl]acetate has a molecular weight of 299.37 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[[3-(hydroxymethyl)-N-methylanilino]methyl]phenyl]acetate is sourced from PubChem (CID 86781702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).