2-[3-[(3,4-dimethylphenyl)iminomethyl]phenoxy]acetic acid

C17H17NO3 — CID 126205614

IUPAC2-[3-[(3,4-dimethylphenyl)iminomethyl]phenoxy]acetic acid
SMILESCc1ccc(/N=C/c2cccc(OCC(=O)O)c2)cc1C
InChIInChI=1S/C17H17NO3/c1-12-6-7-15(8-13(12)2)18-10-14-4-3-5-16(9-14)21-11-17(19)20/h3-10H,11H2,1-2H3,(H,19,20)/b18-10+
InChIKeyCBSNJOLRYGQCCX-VCHYOVAHSA-N
MW283.33 g/mol
LogP3.52
Rot. Bonds5

About 2-[3-[(3,4-dimethylphenyl)iminomethyl]phenoxy]acetic acid

2-[3-[(3,4-dimethylphenyl)iminomethyl]phenoxy]acetic acid (PubChem CID 126205614) has the molecular formula C17H17NO3 and a molecular weight of 283.33 g/mol. Its IUPAC name is 2-[3-[(3,4-dimethylphenyl)iminomethyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[(3,4-dimethylphenyl)iminomethyl]phenoxy]acetic acid
PubChem CID126205614
Molecular FormulaC17H17NO3
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC Name2-[3-[(3,4-dimethylphenyl)iminomethyl]phenoxy]acetic acid
SMILESCc1ccc(/N=C/c2cccc(OCC(=O)O)c2)cc1C
InChIInChI=1S/C17H17NO3/c1-12-6-7-15(8-13(12)2)18-10-14-4-3-5-16(9-14)21-11-17(19)20/h3-10H,11H2,1-2H3,(H,19,20)/b18-10+
InChIKeyCBSNJOLRYGQCCX-VCHYOVAHSA-N
XLogP3.52
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-(3,4-dimethylphenyl)-1-(3-phenylmethoxyphenyl)methanimine
CID 126214778
2-[3-[(3,4-dichlorophenyl)iminomethyl]phenoxy]-N-(3,4-dimethylphenyl)acetamide
CID 126384058
2-[3-[(3-chloro-2-methylphenyl)iminomethyl]phenoxy]acetic acid
CID 126224697
2-[3-[[4-(dimethylamino)phenyl]iminomethyl]phenoxy]-N-(3,4-dimethylphenyl)acetamide
CID 126384717
2-[3-[(Z)-[2-(3,4-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 7317956
N-(3-chloro-4-methylphenyl)-1-(3-phenylmethoxyphenyl)methanimine
CID 126218396
2-[4-[(3,4-dimethylphenyl)iminomethyl]phenoxy]-N-(3-methylphenyl)acetamide
CID 126222360
2-[2-bromo-4-[(3-chloro-4-methylphenyl)iminomethyl]phenoxy]acetic acid
CID 126206778
2-[(3-ethoxyphenyl)methylideneamino]oxyacetic acid
CID 77013461
2-[3-[(2-chlorophenyl)iminomethyl]phenoxy]-N-(3,4-dimethylphenyl)acetamide
CID 126376137
2-[3-[(Z)-[(2-methoxyphenyl)methylhydrazinylidene]methyl]phenoxy]acetic acid
CID 29148193
1-(3-ethoxyphenyl)-N-(4-phenoxyphenyl)methanimine
CID 126205554

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3,4-dimethylphenyl)iminomethyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[(3,4-dimethylphenyl)iminomethyl]phenoxy]acetic acid (CID 126205614) is 2-[3-[(3,4-dimethylphenyl)iminomethyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[(3,4-dimethylphenyl)iminomethyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[(3,4-dimethylphenyl)iminomethyl]phenoxy]acetic acid is Cc1ccc(/N=C/c2cccc(OCC(=O)O)c2)cc1C.
What is the InChIKey of 2-[3-[(3,4-dimethylphenyl)iminomethyl]phenoxy]acetic acid?
The InChIKey is CBSNJOLRYGQCCX-VCHYOVAHSA-N. The full InChI is InChI=1S/C17H17NO3/c1-12-6-7-15(8-13(12)2)18-10-14-4-3-5-16(9-14)21-11-17(19)20/h3-10H,11H2,1-2H3,(H,19,20)/b18-10+.
What are the key properties of 2-[3-[(3,4-dimethylphenyl)iminomethyl]phenoxy]acetic acid?
2-[3-[(3,4-dimethylphenyl)iminomethyl]phenoxy]acetic acid has a molecular weight of 283.33 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3,4-dimethylphenyl)iminomethyl]phenoxy]acetic acid is sourced from PubChem (CID 126205614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).