methyl 2-[[(3-cyanophenyl)methylamino]methyl]benzoate

C17H16N2O2 — CID 60917853

IUPACmethyl 2-[[(3-cyanophenyl)methylamino]methyl]benzoate
SMILESCOC(=O)c1ccccc1CNCc1cccc(C#N)c1
InChIInChI=1S/C17H16N2O2/c1-21-17(20)16-8-3-2-7-15(16)12-19-11-14-6-4-5-13(9-14)10-18/h2-9,19H,11-12H2,1H3
InChIKeyNJTSDNWRIAYVIO-UHFFFAOYSA-N
MW280.33 g/mol
LogP2.63
Rot. Bonds5

About methyl 2-[[(3-cyanophenyl)methylamino]methyl]benzoate

methyl 2-[[(3-cyanophenyl)methylamino]methyl]benzoate (PubChem CID 60917853) has the molecular formula C17H16N2O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is methyl 2-[[(3-cyanophenyl)methylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[(3-cyanophenyl)methylamino]methyl]benzoate
PubChem CID60917853
Molecular FormulaC17H16N2O2
Molecular Weight280.33 g/mol
Exact Mass280.12
IUPAC Namemethyl 2-[[(3-cyanophenyl)methylamino]methyl]benzoate
SMILESCOC(=O)c1ccccc1CNCc1cccc(C#N)c1
InChIInChI=1S/C17H16N2O2/c1-21-17(20)16-8-3-2-7-15(16)12-19-11-14-6-4-5-13(9-14)10-18/h2-9,19H,11-12H2,1H3
InChIKeyNJTSDNWRIAYVIO-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-cyanoanilino)methyl]benzoate
CID 43762462
methyl 4-[[(3-cyanophenyl)methylamino]methyl]benzoate
CID 60685712
methyl 3-[(3-cyanophenyl)methylamino]-2-methylbenzoate
CID 43714422
methyl 2-[(4-cyanoanilino)methyl]benzoate
CID 43763733
methyl 2-[[(4-bromophenyl)methylamino]methyl]benzoate
CID 60781352
3-[[[2-(cyanomethoxy)phenyl]methylamino]methyl]benzonitrile
CID 60917756
3-[[[4-(methoxymethyl)phenyl]methylamino]methyl]benzonitrile
CID 60751688
3-[[(2,4,5-trimethylphenyl)methylamino]methyl]benzonitrile
CID 60756328
3-[[(3-chloro-2-hydroxyphenyl)methylamino]methyl]benzonitrile
CID 112554070
4-[[(3-methoxyphenyl)methylamino]methyl]-3-methylbenzonitrile
CID 114479910
methyl 5-[1-[(3-cyanophenyl)methylamino]ethyl]furan-2-carboxylate
CID 103240174
2-[(3-cyanophenyl)methylamino]-N-methylacetamide
CID 43214956

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(3-cyanophenyl)methylamino]methyl]benzoate?
The IUPAC name of methyl 2-[[(3-cyanophenyl)methylamino]methyl]benzoate (CID 60917853) is methyl 2-[[(3-cyanophenyl)methylamino]methyl]benzoate.
What is the SMILES notation for methyl 2-[[(3-cyanophenyl)methylamino]methyl]benzoate?
The canonical SMILES for methyl 2-[[(3-cyanophenyl)methylamino]methyl]benzoate is COC(=O)c1ccccc1CNCc1cccc(C#N)c1.
What is the InChIKey of methyl 2-[[(3-cyanophenyl)methylamino]methyl]benzoate?
The InChIKey is NJTSDNWRIAYVIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2/c1-21-17(20)16-8-3-2-7-15(16)12-19-11-14-6-4-5-13(9-14)10-18/h2-9,19H,11-12H2,1H3.
What are the key properties of methyl 2-[[(3-cyanophenyl)methylamino]methyl]benzoate?
methyl 2-[[(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 2-[[(3-cyanophenyl)methylamino]methyl]benzoate is sourced from PubChem (CID 60917853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).