methyl 4-[[(3-cyanophenyl)methylamino]methyl]benzoate

C17H16N2O2 — CID 60685712

IUPACmethyl 4-[[(3-cyanophenyl)methylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNCc2cccc(C#N)c2)cc1
InChIInChI=1S/C17H16N2O2/c1-21-17(20)16-7-5-13(6-8-16)11-19-12-15-4-2-3-14(9-15)10-18/h2-9,19H,11-12H2,1H3
InChIKeyUAQKFWLHMQNVPE-UHFFFAOYSA-N
MW280.33 g/mol
LogP2.63
Rot. Bonds5

About methyl 4-[[(3-cyanophenyl)methylamino]methyl]benzoate

methyl 4-[[(3-cyanophenyl)methylamino]methyl]benzoate (PubChem CID 60685712) has the molecular formula C17H16N2O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is methyl 4-[[(3-cyanophenyl)methylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(3-cyanophenyl)methylamino]methyl]benzoate
PubChem CID60685712
Molecular FormulaC17H16N2O2
Molecular Weight280.33 g/mol
Exact Mass280.12
IUPAC Namemethyl 4-[[(3-cyanophenyl)methylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNCc2cccc(C#N)c2)cc1
InChIInChI=1S/C17H16N2O2/c1-21-17(20)16-7-5-13(6-8-16)11-19-12-15-4-2-3-14(9-15)10-18/h2-9,19H,11-12H2,1H3
InChIKeyUAQKFWLHMQNVPE-UHFFFAOYSA-N
XLogP2.63
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[[(3-cyanophenyl)methylamino]methyl]benzoate
CID 60917853
3-[[[4-(methoxymethyl)phenyl]methylamino]methyl]benzonitrile
CID 60751688
methyl 4-[[(3-methoxyphenyl)methylamino]methyl]benzoate
CID 60676710
ethane;methyl 4-[(benzylamino)methyl]benzoate
CID 144842755
methyl 5-[1-[(3-cyanophenyl)methylamino]ethyl]furan-2-carboxylate
CID 103240174
3-[[(4-propan-2-ylphenyl)methylamino]methyl]benzonitrile
CID 60756462
methyl 4-[(naphthalen-2-ylmethylamino)methyl]benzoate
CID 11573081
3-[[(3,4-dimethylphenyl)methylamino]methyl]benzonitrile
CID 54936274
2-[(3-cyanophenyl)methylamino]-N-methylacetamide
CID 43214956
methyl 4-[(4-cyanophenyl)methylamino]benzoate
CID 43087792
3-[[(3-bromo-4-methoxyphenyl)methylamino]methyl]benzonitrile
CID 60917854
methyl 4-[(2-cyanoethylamino)methyl]benzoate
CID 28728386

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(3-cyanophenyl)methylamino]methyl]benzoate?
The IUPAC name of methyl 4-[[(3-cyanophenyl)methylamino]methyl]benzoate (CID 60685712) is methyl 4-[[(3-cyanophenyl)methylamino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[(3-cyanophenyl)methylamino]methyl]benzoate?
The canonical SMILES for methyl 4-[[(3-cyanophenyl)methylamino]methyl]benzoate is COC(=O)c1ccc(CNCc2cccc(C#N)c2)cc1.
What is the InChIKey of methyl 4-[[(3-cyanophenyl)methylamino]methyl]benzoate?
The InChIKey is UAQKFWLHMQNVPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2/c1-21-17(20)16-7-5-13(6-8-16)11-19-12-15-4-2-3-14(9-15)10-18/h2-9,19H,11-12H2,1H3.
What are the key properties of methyl 4-[[(3-cyanophenyl)methylamino]methyl]benzoate?
methyl 4-[[(3-cyanophenyl)methylamino]methyl]benzoate has a molecular weight of 280.33 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(3-cyanophenyl)methylamino]methyl]benzoate is sourced from PubChem (CID 60685712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).