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

C18H18N2O2 — CID 78822819

IUPACpropyl 4-[(3-cyanophenyl)methylamino]benzoate
SMILESCCCOC(=O)c1ccc(NCc2cccc(C#N)c2)cc1
InChIInChI=1S/C18H18N2O2/c1-2-10-22-18(21)16-6-8-17(9-7-16)20-13-15-5-3-4-14(11-15)12-19/h3-9,11,20H,2,10,13H2,1H3
InChIKeyJDOUKVJQFULNAR-UHFFFAOYSA-N
MW294.35 g/mol
LogP3.74
Rot. Bonds6

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

propyl 4-[(3-cyanophenyl)methylamino]benzoate (PubChem CID 78822819) has the molecular formula C18H18N2O2 and a molecular weight of 294.35 g/mol. Its IUPAC name is propyl 4-[(3-cyanophenyl)methylamino]benzoate.

Molecular Properties

Compound Namepropyl 4-[(3-cyanophenyl)methylamino]benzoate
PubChem CID78822819
Molecular FormulaC18H18N2O2
Molecular Weight294.35 g/mol
Exact Mass294.14
IUPAC Namepropyl 4-[(3-cyanophenyl)methylamino]benzoate
SMILESCCCOC(=O)c1ccc(NCc2cccc(C#N)c2)cc1
InChIInChI=1S/C18H18N2O2/c1-2-10-22-18(21)16-6-8-17(9-7-16)20-13-15-5-3-4-14(11-15)12-19/h3-9,11,20H,2,10,13H2,1H3
InChIKeyJDOUKVJQFULNAR-UHFFFAOYSA-N
XLogP3.74
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

propyl 4-[(3-methylphenyl)methylamino]benzoate
CID 43217485
propyl 3-cyanobenzoate
CID 43389575
4-[(3-cyanophenyl)methylamino]-N-methylbenzamide
CID 43231738
2-[4-[(3-cyanophenyl)methylamino]phenoxy]acetamide
CID 43711069
propyl 4-(pyridin-4-ylmethylamino)benzoate
CID 43217486
3-[(3-propoxyanilino)methyl]benzonitrile
CID 43435811
methyl 4-[[(3-cyanophenyl)methylamino]methyl]benzoate
CID 60685712
3-[(3-amino-5-propoxyanilino)methyl]benzonitrile
CID 80739121
3-[(4-iodoanilino)methyl]benzonitrile
CID 28878768
3-[(3-cyanoanilino)methyl]benzamide
CID 28580996
methyl 4-[(4-cyanophenyl)methylamino]benzoate
CID 43087792
propyl 4-[(6-methyl-3-pyridinyl)methylamino]benzoate
CID 104821830

Frequently Asked Questions

What is the IUPAC name of propyl 4-[(3-cyanophenyl)methylamino]benzoate?
The IUPAC name of propyl 4-[(3-cyanophenyl)methylamino]benzoate (CID 78822819) is propyl 4-[(3-cyanophenyl)methylamino]benzoate.
What is the SMILES notation for propyl 4-[(3-cyanophenyl)methylamino]benzoate?
The canonical SMILES for propyl 4-[(3-cyanophenyl)methylamino]benzoate is CCCOC(=O)c1ccc(NCc2cccc(C#N)c2)cc1.
What is the InChIKey of propyl 4-[(3-cyanophenyl)methylamino]benzoate?
The InChIKey is JDOUKVJQFULNAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2/c1-2-10-22-18(21)16-6-8-17(9-7-16)20-13-15-5-3-4-14(11-15)12-19/h3-9,11,20H,2,10,13H2,1H3.
What are the key properties of propyl 4-[(3-cyanophenyl)methylamino]benzoate?
propyl 4-[(3-cyanophenyl)methylamino]benzoate has a molecular weight of 294.35 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[(3-cyanophenyl)methylamino]benzoate is sourced from PubChem (CID 78822819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).