methyl 3-(N,4-dimethylanilino)benzoate

C16H17NO2 — CID 11644561

IUPACmethyl 3-(N,4-dimethylanilino)benzoate
SMILESCOC(=O)c1cccc(N(C)c2ccc(C)cc2)c1
InChIInChI=1S/C16H17NO2/c1-12-7-9-14(10-8-12)17(2)15-6-4-5-13(11-15)16(18)19-3/h4-11H,1-3H3
InChIKeyMKBOBGBBLJSSEK-UHFFFAOYSA-N
MW255.32 g/mol
LogP3.55
Rot. Bonds3

About methyl 3-(N,4-dimethylanilino)benzoate

methyl 3-(N,4-dimethylanilino)benzoate (PubChem CID 11644561) has the molecular formula C16H17NO2 and a molecular weight of 255.32 g/mol. Its IUPAC name is methyl 3-(N,4-dimethylanilino)benzoate.

Molecular Properties

Compound Namemethyl 3-(N,4-dimethylanilino)benzoate
PubChem CID11644561
Molecular FormulaC16H17NO2
Molecular Weight255.32 g/mol
Exact Mass255.13
IUPAC Namemethyl 3-(N,4-dimethylanilino)benzoate
SMILESCOC(=O)c1cccc(N(C)c2ccc(C)cc2)c1
InChIInChI=1S/C16H17NO2/c1-12-7-9-14(10-8-12)17(2)15-6-4-5-13(11-15)16(18)19-3/h4-11H,1-3H3
InChIKeyMKBOBGBBLJSSEK-UHFFFAOYSA-N
XLogP3.55
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(N,4-dimethylanilino)benzoate?
The IUPAC name of methyl 3-(N,4-dimethylanilino)benzoate (CID 11644561) is methyl 3-(N,4-dimethylanilino)benzoate.
What is the SMILES notation for methyl 3-(N,4-dimethylanilino)benzoate?
The canonical SMILES for methyl 3-(N,4-dimethylanilino)benzoate is COC(=O)c1cccc(N(C)c2ccc(C)cc2)c1.
What is the InChIKey of methyl 3-(N,4-dimethylanilino)benzoate?
The InChIKey is MKBOBGBBLJSSEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2/c1-12-7-9-14(10-8-12)17(2)15-6-4-5-13(11-15)16(18)19-3/h4-11H,1-3H3.
What are the key properties of methyl 3-(N,4-dimethylanilino)benzoate?
methyl 3-(N,4-dimethylanilino)benzoate has a molecular weight of 255.32 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(N,4-dimethylanilino)benzoate is sourced from PubChem (CID 11644561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).