3-[[(2-methoxy-4-methylphenyl)methylamino]methyl]oxane-3-carboxylic acid

C16H23NO4 — CID 166247972

IUPAC3-[[(2-methoxy-4-methylphenyl)methylamino]methyl]oxane-3-carboxylic acid
SMILESCOc1cc(C)ccc1CNCC1(C(=O)O)CCCOC1
InChIInChI=1S/C16H23NO4/c1-12-4-5-13(14(8-12)20-2)9-17-10-16(15(18)19)6-3-7-21-11-16/h4-5,8,17H,3,6-7,9-11H2,1-2H3,(H,18,19)
InChIKeySUWOBGOEMSJKDO-UHFFFAOYSA-N
MW293.36 g/mol
LogP1.97
Rot. Bonds6

About 3-[[(2-methoxy-4-methylphenyl)methylamino]methyl]oxane-3-carboxylic acid

3-[[(2-methoxy-4-methylphenyl)methylamino]methyl]oxane-3-carboxylic acid (PubChem CID 166247972) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 3-[[(2-methoxy-4-methylphenyl)methylamino]methyl]oxane-3-carboxylic acid.

Molecular Properties

Compound Name3-[[(2-methoxy-4-methylphenyl)methylamino]methyl]oxane-3-carboxylic acid
PubChem CID166247972
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name3-[[(2-methoxy-4-methylphenyl)methylamino]methyl]oxane-3-carboxylic acid
SMILESCOc1cc(C)ccc1CNCC1(C(=O)O)CCCOC1
InChIInChI=1S/C16H23NO4/c1-12-4-5-13(14(8-12)20-2)9-17-10-16(15(18)19)6-3-7-21-11-16/h4-5,8,17H,3,6-7,9-11H2,1-2H3,(H,18,19)
InChIKeySUWOBGOEMSJKDO-UHFFFAOYSA-N
XLogP1.97
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2,5-dimethylphenyl)methyl]oxane-3-carboxylic acid
CID 63015767
3-[[(4-methoxy-3-methylphenyl)methylamino]methyl]oxetane-3-carboxylic acid
CID 115248414
3-[[(2-methoxyphenyl)methyl-methylamino]methyl]oxane-3-carboxylic acid
CID 63747090
3-[[(5-chloro-4-fluoro-2-hydroxyphenyl)methylamino]methyl]oxane-3-carboxylic acid
CID 167983419
3-[[[2-(5-methyl-1-benzothiophen-3-yl)acetyl]amino]methyl]oxane-3-carboxylic acid
CID 167833164
3-[(5-bromo-2-methoxyphenyl)methyl]oxane-3-carboxylic acid
CID 63014707
1-[[(2,5-dimethylphenyl)methylamino]methyl]cyclopropane-1-carboxylic acid
CID 115242888
1-[[(2,4,5-trimethylphenyl)methylamino]methyl]cyclobutane-1-carboxylic acid
CID 115246521
3-[[(5-tert-butyl-3-pyridinyl)methylamino]methyl]oxane-3-carboxylic acid
CID 166263819
1-[(2-methoxy-5-methylphenyl)methyl]cyclooctane-1-carboxylic acid
CID 80609485
1-(2-methoxy-5-methylphenyl)-N-[(3-methyloxetan-3-yl)methyl]methanamine
CID 78957307
3-[(2,5-dimethoxyphenyl)methyl]oxetane-3-carboxylic acid
CID 116930077

Frequently Asked Questions

What is the IUPAC name of 3-[[(2-methoxy-4-methylphenyl)methylamino]methyl]oxane-3-carboxylic acid?
The IUPAC name of 3-[[(2-methoxy-4-methylphenyl)methylamino]methyl]oxane-3-carboxylic acid (CID 166247972) is 3-[[(2-methoxy-4-methylphenyl)methylamino]methyl]oxane-3-carboxylic acid.
What is the SMILES notation for 3-[[(2-methoxy-4-methylphenyl)methylamino]methyl]oxane-3-carboxylic acid?
The canonical SMILES for 3-[[(2-methoxy-4-methylphenyl)methylamino]methyl]oxane-3-carboxylic acid is COc1cc(C)ccc1CNCC1(C(=O)O)CCCOC1.
What is the InChIKey of 3-[[(2-methoxy-4-methylphenyl)methylamino]methyl]oxane-3-carboxylic acid?
The InChIKey is SUWOBGOEMSJKDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-12-4-5-13(14(8-12)20-2)9-17-10-16(15(18)19)6-3-7-21-11-16/h4-5,8,17H,3,6-7,9-11H2,1-2H3,(H,18,19).
What are the key properties of 3-[[(2-methoxy-4-methylphenyl)methylamino]methyl]oxane-3-carboxylic acid?
3-[[(2-methoxy-4-methylphenyl)methylamino]methyl]oxane-3-carboxylic acid has a molecular weight of 293.36 g/mol, XLogP of 1.97, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2-methoxy-4-methylphenyl)methylamino]methyl]oxane-3-carboxylic acid is sourced from PubChem (CID 166247972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).