methyl 2-[1-cyanopropyl(methyl)amino]benzoate

C13H16N2O2 — CID 62027309

IUPACmethyl 2-[1-cyanopropyl(methyl)amino]benzoate
SMILESCCC(C#N)N(C)c1ccccc1C(=O)OC
InChIInChI=1S/C13H16N2O2/c1-4-10(9-14)15(2)12-8-6-5-7-11(12)13(16)17-3/h5-8,10H,4H2,1-3H3
InChIKeyQZKRYFHCPIDNQX-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.21
Rot. Bonds4

About methyl 2-[1-cyanopropyl(methyl)amino]benzoate

methyl 2-[1-cyanopropyl(methyl)amino]benzoate (PubChem CID 62027309) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is methyl 2-[1-cyanopropyl(methyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[1-cyanopropyl(methyl)amino]benzoate
PubChem CID62027309
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Namemethyl 2-[1-cyanopropyl(methyl)amino]benzoate
SMILESCCC(C#N)N(C)c1ccccc1C(=O)OC
InChIInChI=1S/C13H16N2O2/c1-4-10(9-14)15(2)12-8-6-5-7-11(12)13(16)17-3/h5-8,10H,4H2,1-3H3
InChIKeyQZKRYFHCPIDNQX-UHFFFAOYSA-N
XLogP2.21
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-[1-cyanopropyl(methyl)amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[2-hydroxybutyl(methyl)amino]benzoate
CID 62028637
methyl 2-[2-cyanoethyl(methyl)amino]benzoate
CID 60694305
methyl 2-[[1-(dimethylamino)-1-oxopropan-2-yl]-methylamino]benzoate
CID 62025983
methyl 2-[2-bromopropanoyl(methyl)amino]benzoate
CID 11392410
methyl 2-[methyl(2-oxopropyl)amino]benzoate
CID 117029506
methyl 2-[[1-(tert-butylamino)-1-oxopropan-2-yl]-methylamino]benzoate
CID 62025985
methyl 2-[(1R)-1-cyanoethyl]benzoate
CID 146001416
methyl 2-[methyl(2-methylsulfonylethyl)amino]benzoate
CID 62027116
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methyl 2-[methyl(prop-2-enyl)amino]benzoate
CID 60695038
methyl 2-[carbamoyl-[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]benzoate
CID 70481332
methyl 2-(2-ethylbutanoyl)benzoate
CID 146010995

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-cyanopropyl(methyl)amino]benzoate?
The IUPAC name of methyl 2-[1-cyanopropyl(methyl)amino]benzoate (CID 62027309) is methyl 2-[1-cyanopropyl(methyl)amino]benzoate.
What is the SMILES notation for methyl 2-[1-cyanopropyl(methyl)amino]benzoate?
The canonical SMILES for methyl 2-[1-cyanopropyl(methyl)amino]benzoate is CCC(C#N)N(C)c1ccccc1C(=O)OC.
What is the InChIKey of methyl 2-[1-cyanopropyl(methyl)amino]benzoate?
The InChIKey is QZKRYFHCPIDNQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-4-10(9-14)15(2)12-8-6-5-7-11(12)13(16)17-3/h5-8,10H,4H2,1-3H3.
What are the key properties of methyl 2-[1-cyanopropyl(methyl)amino]benzoate?
methyl 2-[1-cyanopropyl(methyl)amino]benzoate has a molecular weight of 232.28 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-cyanopropyl(methyl)amino]benzoate is sourced from PubChem (CID 62027309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).