3-methyl-4-[(4-propan-2-ylmorpholin-2-yl)methoxy]benzoic acid

C16H23NO4 — CID 107673545

IUPAC3-methyl-4-[(4-propan-2-ylmorpholin-2-yl)methoxy]benzoic acid
SMILESCc1cc(C(=O)O)ccc1OCC1CN(C(C)C)CCO1
InChIInChI=1S/C16H23NO4/c1-11(2)17-6-7-20-14(9-17)10-21-15-5-4-13(16(18)19)8-12(15)3/h4-5,8,11,14H,6-7,9-10H2,1-3H3,(H,18,19)
InChIKeyNJGLDVDHGOBCTC-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.18
Rot. Bonds5

About 3-methyl-4-[(4-propan-2-ylmorpholin-2-yl)methoxy]benzoic acid

3-methyl-4-[(4-propan-2-ylmorpholin-2-yl)methoxy]benzoic acid (PubChem CID 107673545) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 3-methyl-4-[(4-propan-2-ylmorpholin-2-yl)methoxy]benzoic acid.

Molecular Properties

Compound Name3-methyl-4-[(4-propan-2-ylmorpholin-2-yl)methoxy]benzoic acid
PubChem CID107673545
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name3-methyl-4-[(4-propan-2-ylmorpholin-2-yl)methoxy]benzoic acid
SMILESCc1cc(C(=O)O)ccc1OCC1CN(C(C)C)CCO1
InChIInChI=1S/C16H23NO4/c1-11(2)17-6-7-20-14(9-17)10-21-15-5-4-13(16(18)19)8-12(15)3/h4-5,8,11,14H,6-7,9-10H2,1-3H3,(H,18,19)
InChIKeyNJGLDVDHGOBCTC-UHFFFAOYSA-N
XLogP2.18
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4-propan-2-ylmorpholin-2-yl)methoxy]benzoic acid
CID 64533273
[3-methyl-4-[(4-propan-2-ylmorpholin-2-yl)methoxy]phenyl]boronic acid
CID 64535557
4-methyl-2-[(4-propan-2-ylmorpholin-2-yl)methoxy]benzoic acid
CID 64533676
4-fluoro-2-[(4-propan-2-ylmorpholin-2-yl)methoxy]benzoic acid
CID 107014520
4-methyl-3-[(4-propan-2-ylmorpholin-2-yl)methoxy]benzenecarboximidamide
CID 107657195
[5-fluoro-2-[(4-propan-2-ylmorpholin-2-yl)methoxy]phenyl]boronic acid
CID 64535556
(1S)-1-[5-methyl-2-[(4-propan-2-ylmorpholin-2-yl)methoxy]phenyl]ethanamine
CID 78996510
2-[(2,3-dimethylphenoxy)methyl]-4-propan-2-ylmorpholine
CID 103432287
2-[(2-fluoro-5-methylphenoxy)methyl]-4-propan-2-ylmorpholine
CID 64854529
3-[(4-propan-2-ylmorpholin-2-yl)methylsulfanyl]benzoic acid
CID 64535093
[6-methyl-3-[(4-propan-2-ylmorpholin-2-yl)methoxy]-2-pyridinyl]methanamine
CID 79162914
4-propan-2-yl-2-[(2-propan-2-ylphenoxy)methyl]morpholine
CID 64763487

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(4-propan-2-ylmorpholin-2-yl)methoxy]benzoic acid?
The IUPAC name of 3-methyl-4-[(4-propan-2-ylmorpholin-2-yl)methoxy]benzoic acid (CID 107673545) is 3-methyl-4-[(4-propan-2-ylmorpholin-2-yl)methoxy]benzoic acid.
What is the SMILES notation for 3-methyl-4-[(4-propan-2-ylmorpholin-2-yl)methoxy]benzoic acid?
The canonical SMILES for 3-methyl-4-[(4-propan-2-ylmorpholin-2-yl)methoxy]benzoic acid is Cc1cc(C(=O)O)ccc1OCC1CN(C(C)C)CCO1.
What is the InChIKey of 3-methyl-4-[(4-propan-2-ylmorpholin-2-yl)methoxy]benzoic acid?
The InChIKey is NJGLDVDHGOBCTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-11(2)17-6-7-20-14(9-17)10-21-15-5-4-13(16(18)19)8-12(15)3/h4-5,8,11,14H,6-7,9-10H2,1-3H3,(H,18,19).
What are the key properties of 3-methyl-4-[(4-propan-2-ylmorpholin-2-yl)methoxy]benzoic acid?
3-methyl-4-[(4-propan-2-ylmorpholin-2-yl)methoxy]benzoic acid has a molecular weight of 293.36 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(4-propan-2-ylmorpholin-2-yl)methoxy]benzoic acid is sourced from PubChem (CID 107673545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).