2-[(2,2-diethyloxan-4-yl)amino]-5-methylbenzoic acid

C17H25NO3 — CID 83036889

IUPAC2-[(2,2-diethyloxan-4-yl)amino]-5-methylbenzoic acid
SMILESCCC1(CC)CC(Nc2ccc(C)cc2C(=O)O)CCO1
InChIInChI=1S/C17H25NO3/c1-4-17(5-2)11-13(8-9-21-17)18-15-7-6-12(3)10-14(15)16(19)20/h6-7,10,13,18H,4-5,8-9,11H2,1-3H3,(H,19,20)
InChIKeyVBJMVFLWVPYPEJ-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.84
Rot. Bonds5

About 2-[(2,2-diethyloxan-4-yl)amino]-5-methylbenzoic acid

2-[(2,2-diethyloxan-4-yl)amino]-5-methylbenzoic acid (PubChem CID 83036889) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 2-[(2,2-diethyloxan-4-yl)amino]-5-methylbenzoic acid.

Molecular Properties

Compound Name2-[(2,2-diethyloxan-4-yl)amino]-5-methylbenzoic acid
PubChem CID83036889
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name2-[(2,2-diethyloxan-4-yl)amino]-5-methylbenzoic acid
SMILESCCC1(CC)CC(Nc2ccc(C)cc2C(=O)O)CCO1
InChIInChI=1S/C17H25NO3/c1-4-17(5-2)11-13(8-9-21-17)18-15-7-6-12(3)10-14(15)16(19)20/h6-7,10,13,18H,4-5,8-9,11H2,1-3H3,(H,19,20)
InChIKeyVBJMVFLWVPYPEJ-UHFFFAOYSA-N
XLogP3.84
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2,2-diethyloxan-4-yl)amino]pyridine-3-carboxylic acid
CID 83029239
6-chloro-2-[(2,2-diethyloxan-4-yl)amino]pyridine-3-carboxylic acid
CID 83037052
1-[2-amino-5-[(2,2-diethyloxan-4-yl)amino]phenyl]ethanone
CID 104613073
1-N-(2,2-diethyloxan-4-yl)-4-iodobenzene-1,2-diamine
CID 83027430
2-[(2,2-dimethyloxan-4-yl)amino]-5-methylbenzenecarbothioamide
CID 107929208
1-N-(2,2-diethyloxan-4-yl)-4-nitrobenzene-1,2-diamine
CID 83035182
4-chloro-2-[(2,2-diethyloxan-4-yl)amino]benzenecarbothioamide
CID 83036686
4-bromo-2-N-(2,2-diethyloxan-4-yl)benzene-1,2-diamine
CID 83027025
5-chloro-6-[(2,2-diethyloxan-4-yl)amino]pyridine-3-carboxylic acid
CID 83036892
2-chloro-4-N-(2,2-diethyloxan-4-yl)-5-methylbenzene-1,4-diamine
CID 83028148
2-[(2,2-diethyloxan-4-yl)amino]benzenesulfonamide
CID 83037092
5-[(2,2-diethyloxan-4-yl)carbamoyl]thiophene-2-carboxylic acid
CID 83035065

Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-diethyloxan-4-yl)amino]-5-methylbenzoic acid?
The IUPAC name of 2-[(2,2-diethyloxan-4-yl)amino]-5-methylbenzoic acid (CID 83036889) is 2-[(2,2-diethyloxan-4-yl)amino]-5-methylbenzoic acid.
What is the SMILES notation for 2-[(2,2-diethyloxan-4-yl)amino]-5-methylbenzoic acid?
The canonical SMILES for 2-[(2,2-diethyloxan-4-yl)amino]-5-methylbenzoic acid is CCC1(CC)CC(Nc2ccc(C)cc2C(=O)O)CCO1.
What is the InChIKey of 2-[(2,2-diethyloxan-4-yl)amino]-5-methylbenzoic acid?
The InChIKey is VBJMVFLWVPYPEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-4-17(5-2)11-13(8-9-21-17)18-15-7-6-12(3)10-14(15)16(19)20/h6-7,10,13,18H,4-5,8-9,11H2,1-3H3,(H,19,20).
What are the key properties of 2-[(2,2-diethyloxan-4-yl)amino]-5-methylbenzoic acid?
2-[(2,2-diethyloxan-4-yl)amino]-5-methylbenzoic acid has a molecular weight of 291.39 g/mol, XLogP of 3.84, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-diethyloxan-4-yl)amino]-5-methylbenzoic acid is sourced from PubChem (CID 83036889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).