ethyl 4-(aminomethyl)-3-cyano-2-phenylbenzoate

C17H16N2O2 — CID 174979223

IUPACethyl 4-(aminomethyl)-3-cyano-2-phenylbenzoate
SMILESCCOC(=O)c1ccc(CN)c(C#N)c1-c1ccccc1
InChIInChI=1S/C17H16N2O2/c1-2-21-17(20)14-9-8-13(10-18)15(11-19)16(14)12-6-4-3-5-7-12/h3-9H,2,10,18H2,1H3
InChIKeyRBRWACOEYWCPDU-UHFFFAOYSA-N
MW280.33 g/mol
LogP2.86
Rot. Bonds4

About ethyl 4-(aminomethyl)-3-cyano-2-phenylbenzoate

ethyl 4-(aminomethyl)-3-cyano-2-phenylbenzoate (PubChem CID 174979223) has the molecular formula C17H16N2O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is ethyl 4-(aminomethyl)-3-cyano-2-phenylbenzoate.

Molecular Properties

Compound Nameethyl 4-(aminomethyl)-3-cyano-2-phenylbenzoate
PubChem CID174979223
Molecular FormulaC17H16N2O2
Molecular Weight280.33 g/mol
Exact Mass280.12
IUPAC Nameethyl 4-(aminomethyl)-3-cyano-2-phenylbenzoate
SMILESCCOC(=O)c1ccc(CN)c(C#N)c1-c1ccccc1
InChIInChI=1S/C17H16N2O2/c1-2-21-17(20)14-9-8-13(10-18)15(11-19)16(14)12-6-4-3-5-7-12/h3-9H,2,10,18H2,1H3
InChIKeyRBRWACOEYWCPDU-UHFFFAOYSA-N
XLogP2.86
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3,5-dicyano-2-hydroxy-4,6-diphenylbenzoate
CID 100964726
ethyl 3-amino-2,4-dicyano-5,6-diphenylbenzoate
CID 139180404
diethyl 4-amino-3,5-dicyano-6-phenylbenzene-1,2-dicarboxylate
CID 102230049
ethyl 5-amino-4-cyano-3-phenylthiophene-2-carboxylate
CID 4290243
ethyl 2-amino-6-cyano-7-ethoxy-5-phenyl-1,8-naphthyridine-3-carboxylate
CID 15189182
ethyl 6-(aminomethyl)-3-chloro-2-cyanobenzoate
CID 134650182
ethyl 3-cyano-4-ethyl-2-formylbenzoate
CID 134614672
ethyl 2-(aminomethyl)-5-cyano-4-ethylbenzoate
CID 134650246
ethyl 5-acetyl-4-cyano-1-methyl-3-(4-phenylphenyl)pyrrole-2-carboxylate
CID 70334732
ethyl 3-cyano-5-(2-hydroxybenzoyl)-2-phenylbenzoate
CID 56647866
ethyl 2,5-dimethyl-3,4-diphenylbenzoate
CID 102473305
ethyl 3-cyano-2,4-dihydroxybenzoate
CID 131533377

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(aminomethyl)-3-cyano-2-phenylbenzoate?
The IUPAC name of ethyl 4-(aminomethyl)-3-cyano-2-phenylbenzoate (CID 174979223) is ethyl 4-(aminomethyl)-3-cyano-2-phenylbenzoate.
What is the SMILES notation for ethyl 4-(aminomethyl)-3-cyano-2-phenylbenzoate?
The canonical SMILES for ethyl 4-(aminomethyl)-3-cyano-2-phenylbenzoate is CCOC(=O)c1ccc(CN)c(C#N)c1-c1ccccc1.
What is the InChIKey of ethyl 4-(aminomethyl)-3-cyano-2-phenylbenzoate?
The InChIKey is RBRWACOEYWCPDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2/c1-2-21-17(20)14-9-8-13(10-18)15(11-19)16(14)12-6-4-3-5-7-12/h3-9H,2,10,18H2,1H3.
What are the key properties of ethyl 4-(aminomethyl)-3-cyano-2-phenylbenzoate?
ethyl 4-(aminomethyl)-3-cyano-2-phenylbenzoate has a molecular weight of 280.33 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(aminomethyl)-3-cyano-2-phenylbenzoate is sourced from PubChem (CID 174979223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).