(4-cyanophenyl)methyl 3-amino-4-methylbenzoate

C16H14N2O2 — CID 60665494

IUPAC(4-cyanophenyl)methyl 3-amino-4-methylbenzoate
SMILESCc1ccc(C(=O)OCc2ccc(C#N)cc2)cc1N
InChIInChI=1S/C16H14N2O2/c1-11-2-7-14(8-15(11)18)16(19)20-10-13-5-3-12(9-17)4-6-13/h2-8H,10,18H2,1H3
InChIKeyDXKSKJAVSQBLDX-UHFFFAOYSA-N
MW266.30 g/mol
LogP2.81
Rot. Bonds3

About (4-cyanophenyl)methyl 3-amino-4-methylbenzoate

(4-cyanophenyl)methyl 3-amino-4-methylbenzoate (PubChem CID 60665494) has the molecular formula C16H14N2O2 and a molecular weight of 266.30 g/mol. Its IUPAC name is (4-cyanophenyl)methyl 3-amino-4-methylbenzoate.

Molecular Properties

Compound Name(4-cyanophenyl)methyl 3-amino-4-methylbenzoate
PubChem CID60665494
Molecular FormulaC16H14N2O2
Molecular Weight266.30 g/mol
Exact Mass266.11
IUPAC Name(4-cyanophenyl)methyl 3-amino-4-methylbenzoate
SMILESCc1ccc(C(=O)OCc2ccc(C#N)cc2)cc1N
InChIInChI=1S/C16H14N2O2/c1-11-2-7-14(8-15(11)18)16(19)20-10-13-5-3-12(9-17)4-6-13/h2-8H,10,18H2,1H3
InChIKeyDXKSKJAVSQBLDX-UHFFFAOYSA-N
XLogP2.81
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(4-fluorophenyl)methyl 3-amino-4-methylbenzoate
CID 60665526
(4-cyanophenyl)methyl 3-methylbenzoate
CID 2563042
(4-cyanophenyl)methyl 4-hydroxybenzoate
CID 2465166
(4-cyanophenyl)methyl 4-(hydroxymethyl)benzoate
CID 2637507
(4-cyanophenyl)methyl 4-tert-butylbenzoate
CID 3961953
(4-chlorophenyl)methyl 4-cyanobenzoate
CID 2592542
(4-cyanophenyl)methyl 3-bromo-4-methoxybenzoate
CID 8875657
(4-cyanophenyl)methyl 3-(dimethylamino)benzoate
CID 2673278
(3-fluorophenyl)methyl 3-amino-4-methylbenzoate
CID 60665478
(2,4,6-trimethylphenyl)methyl 3-amino-4-methylbenzoate
CID 63450626
(3-methoxyphenyl)methyl 3-amino-4-methylbenzoate
CID 60730922
(4-cyanophenyl)methyl 4-methoxy-3-nitrobenzoate
CID 2673309

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl)methyl 3-amino-4-methylbenzoate?
The IUPAC name of (4-cyanophenyl)methyl 3-amino-4-methylbenzoate (CID 60665494) is (4-cyanophenyl)methyl 3-amino-4-methylbenzoate.
What is the SMILES notation for (4-cyanophenyl)methyl 3-amino-4-methylbenzoate?
The canonical SMILES for (4-cyanophenyl)methyl 3-amino-4-methylbenzoate is Cc1ccc(C(=O)OCc2ccc(C#N)cc2)cc1N.
What is the InChIKey of (4-cyanophenyl)methyl 3-amino-4-methylbenzoate?
The InChIKey is DXKSKJAVSQBLDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2/c1-11-2-7-14(8-15(11)18)16(19)20-10-13-5-3-12(9-17)4-6-13/h2-8H,10,18H2,1H3.
What are the key properties of (4-cyanophenyl)methyl 3-amino-4-methylbenzoate?
(4-cyanophenyl)methyl 3-amino-4-methylbenzoate has a molecular weight of 266.30 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl)methyl 3-amino-4-methylbenzoate is sourced from PubChem (CID 60665494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).