3-[[(2-methoxyphenyl)methyl-methylamino]methyl]oxane-3-carboxylic acid

C16H23NO4 — CID 63747090

IUPAC3-[[(2-methoxyphenyl)methyl-methylamino]methyl]oxane-3-carboxylic acid
SMILESCOc1ccccc1CN(C)CC1(C(=O)O)CCCOC1
InChIInChI=1S/C16H23NO4/c1-17(10-13-6-3-4-7-14(13)20-2)11-16(15(18)19)8-5-9-21-12-16/h3-4,6-7H,5,8-12H2,1-2H3,(H,18,19)
InChIKeyGNKKADVDTYBSOZ-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.01
Rot. Bonds6

About 3-[[(2-methoxyphenyl)methyl-methylamino]methyl]oxane-3-carboxylic acid

3-[[(2-methoxyphenyl)methyl-methylamino]methyl]oxane-3-carboxylic acid (PubChem CID 63747090) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 3-[[(2-methoxyphenyl)methyl-methylamino]methyl]oxane-3-carboxylic acid.

Molecular Properties

Compound Name3-[[(2-methoxyphenyl)methyl-methylamino]methyl]oxane-3-carboxylic acid
PubChem CID63747090
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name3-[[(2-methoxyphenyl)methyl-methylamino]methyl]oxane-3-carboxylic acid
SMILESCOc1ccccc1CN(C)CC1(C(=O)O)CCCOC1
InChIInChI=1S/C16H23NO4/c1-17(10-13-6-3-4-7-14(13)20-2)11-16(15(18)19)8-5-9-21-12-16/h3-4,6-7H,5,8-12H2,1-2H3,(H,18,19)
InChIKeyGNKKADVDTYBSOZ-UHFFFAOYSA-N
XLogP2.01
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[(2-bromophenyl)methyl-methylamino]methyl]oxolane-3-carboxylic acid
CID 62270513
methyl 1-[[(2-methoxyphenyl)methyl-methylamino]methyl]cyclopropane-1-carboxylate
CID 115247629
3-[[methyl(thiophen-2-ylmethyl)amino]methyl]oxane-3-carboxylic acid
CID 63745371
3-[[benzyl(methyl)amino]methyl]oxolane-3-carboxylic acid
CID 62272842
[1-[[(2-methoxyphenyl)methyl-methylamino]methyl]cyclopentyl]methanol
CID 62265112
3-[(3-methoxy-N-methylanilino)methyl]oxane-3-carboxylic acid
CID 63745893
4-[[(2-methoxyphenyl)methyl-methylamino]methyl]oxane-4-carbaldehyde
CID 62391104
3-[[3-(dimethylamino)propyl-methylamino]methyl]oxane-3-carboxylic acid
CID 55243604
3-[(dimethylamino)methyl]oxane-3-carboxylic acid
CID 63740353
3-[(5-bromo-2-methoxyphenyl)methyl]oxane-3-carboxylic acid
CID 63014707
N-[[3-(aminomethyl)oxetan-3-yl]methyl]-1-(2-methoxyphenyl)-N-methylmethanamine
CID 115249526
3-[[(2-methoxy-4-methylphenyl)methylamino]methyl]oxane-3-carboxylic acid
CID 166247972

Frequently Asked Questions

What is the IUPAC name of 3-[[(2-methoxyphenyl)methyl-methylamino]methyl]oxane-3-carboxylic acid?
The IUPAC name of 3-[[(2-methoxyphenyl)methyl-methylamino]methyl]oxane-3-carboxylic acid (CID 63747090) is 3-[[(2-methoxyphenyl)methyl-methylamino]methyl]oxane-3-carboxylic acid.
What is the SMILES notation for 3-[[(2-methoxyphenyl)methyl-methylamino]methyl]oxane-3-carboxylic acid?
The canonical SMILES for 3-[[(2-methoxyphenyl)methyl-methylamino]methyl]oxane-3-carboxylic acid is COc1ccccc1CN(C)CC1(C(=O)O)CCCOC1.
What is the InChIKey of 3-[[(2-methoxyphenyl)methyl-methylamino]methyl]oxane-3-carboxylic acid?
The InChIKey is GNKKADVDTYBSOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-17(10-13-6-3-4-7-14(13)20-2)11-16(15(18)19)8-5-9-21-12-16/h3-4,6-7H,5,8-12H2,1-2H3,(H,18,19).
What are the key properties of 3-[[(2-methoxyphenyl)methyl-methylamino]methyl]oxane-3-carboxylic acid?
3-[[(2-methoxyphenyl)methyl-methylamino]methyl]oxane-3-carboxylic acid has a molecular weight of 293.36 g/mol, XLogP of 2.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2-methoxyphenyl)methyl-methylamino]methyl]oxane-3-carboxylic acid is sourced from PubChem (CID 63747090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).