methyl 3-(2-cyanopropan-2-yl)-5-(dimethylamino)benzoate

C14H18N2O2 — CID 69275415

IUPACmethyl 3-(2-cyanopropan-2-yl)-5-(dimethylamino)benzoate
SMILESCOC(=O)c1cc(N(C)C)cc(C(C)(C)C#N)c1
InChIInChI=1S/C14H18N2O2/c1-14(2,9-15)11-6-10(13(17)18-5)7-12(8-11)16(3)4/h6-8H,1-5H3
InChIKeyPSXXHXWUBGRQKL-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.34
Rot. Bonds3

About methyl 3-(2-cyanopropan-2-yl)-5-(dimethylamino)benzoate

methyl 3-(2-cyanopropan-2-yl)-5-(dimethylamino)benzoate (PubChem CID 69275415) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is methyl 3-(2-cyanopropan-2-yl)-5-(dimethylamino)benzoate.

Molecular Properties

Compound Namemethyl 3-(2-cyanopropan-2-yl)-5-(dimethylamino)benzoate
PubChem CID69275415
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Namemethyl 3-(2-cyanopropan-2-yl)-5-(dimethylamino)benzoate
SMILESCOC(=O)c1cc(N(C)C)cc(C(C)(C)C#N)c1
InChIInChI=1S/C14H18N2O2/c1-14(2,9-15)11-6-10(13(17)18-5)7-12(8-11)16(3)4/h6-8H,1-5H3
InChIKeyPSXXHXWUBGRQKL-UHFFFAOYSA-N
XLogP2.34
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-bromo-5-(2-cyanopropan-2-yl)benzoate
CID 68955558
methyl 3-bromo-5-(dimethylamino)benzoate
CID 130652626
3,5-ditert-butylbenzoic acid;methyl 3,5-ditert-butylbenzoate
CID 161481507
3-(2-cyanopropan-2-yl)-5-methylbenzoic acid
CID 19349401
3-(2-cyanopropan-2-yl)-5-(trifluoromethyl)benzoic acid
CID 138754907
3-(2-cyanopropan-2-yl)-5-fluorobenzoic acid
CID 68845403
methyl 2-cyano-4-(dimethylamino)benzoate
CID 66909106
methyl 3-tert-butyl-5-chlorobenzoate
CID 24729628
methyl 3,5-dicyano-4-hydroxybenzoate
CID 155291053
methyl 4-(dimethylamino)-2,6-difluorobenzoate
CID 66909134
dimethyl 5-ethenoxybenzene-1,3-dicarboxylate
CID 130409792
3-(2-cyanopropan-2-yl)-5-propylbenzoic acid
CID 69276641

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-cyanopropan-2-yl)-5-(dimethylamino)benzoate?
The IUPAC name of methyl 3-(2-cyanopropan-2-yl)-5-(dimethylamino)benzoate (CID 69275415) is methyl 3-(2-cyanopropan-2-yl)-5-(dimethylamino)benzoate.
What is the SMILES notation for methyl 3-(2-cyanopropan-2-yl)-5-(dimethylamino)benzoate?
The canonical SMILES for methyl 3-(2-cyanopropan-2-yl)-5-(dimethylamino)benzoate is COC(=O)c1cc(N(C)C)cc(C(C)(C)C#N)c1.
What is the InChIKey of methyl 3-(2-cyanopropan-2-yl)-5-(dimethylamino)benzoate?
The InChIKey is PSXXHXWUBGRQKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-14(2,9-15)11-6-10(13(17)18-5)7-12(8-11)16(3)4/h6-8H,1-5H3.
What are the key properties of methyl 3-(2-cyanopropan-2-yl)-5-(dimethylamino)benzoate?
methyl 3-(2-cyanopropan-2-yl)-5-(dimethylamino)benzoate has a molecular weight of 246.31 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-cyanopropan-2-yl)-5-(dimethylamino)benzoate is sourced from PubChem (CID 69275415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).