(2-cyanophenyl)methyl 2-amino-5-methylbenzoate

C16H14N2O2 — CID 60768737

IUPAC(2-cyanophenyl)methyl 2-amino-5-methylbenzoate
SMILESCc1ccc(N)c(C(=O)OCc2ccccc2C#N)c1
InChIInChI=1S/C16H14N2O2/c1-11-6-7-15(18)14(8-11)16(19)20-10-13-5-3-2-4-12(13)9-17/h2-8H,10,18H2,1H3
InChIKeyLGEWCKAATRTMFP-UHFFFAOYSA-N
MW266.30 g/mol
LogP2.81
Rot. Bonds3

About (2-cyanophenyl)methyl 2-amino-5-methylbenzoate

(2-cyanophenyl)methyl 2-amino-5-methylbenzoate (PubChem CID 60768737) has the molecular formula C16H14N2O2 and a molecular weight of 266.30 g/mol. Its IUPAC name is (2-cyanophenyl)methyl 2-amino-5-methylbenzoate.

Molecular Properties

Compound Name(2-cyanophenyl)methyl 2-amino-5-methylbenzoate
PubChem CID60768737
Molecular FormulaC16H14N2O2
Molecular Weight266.30 g/mol
Exact Mass266.11
IUPAC Name(2-cyanophenyl)methyl 2-amino-5-methylbenzoate
SMILESCc1ccc(N)c(C(=O)OCc2ccccc2C#N)c1
InChIInChI=1S/C16H14N2O2/c1-11-6-7-15(18)14(8-11)16(19)20-10-13-5-3-2-4-12(13)9-17/h2-8H,10,18H2,1H3
InChIKeyLGEWCKAATRTMFP-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

(2-cyanophenyl)methyl 2-amino-5-chlorobenzoate
CID 60643327
(4-cyano-2-methylphenyl)methyl 2-amino-5-methylbenzoate
CID 114485188
(2-cyanophenyl)methyl 2-methoxybenzoate
CID 2640366
(2-cyanophenyl)methyl 2-amino-4-fluorobenzoate
CID 115578116
benzyl 2-cyano-5-methylbenzoate
CID 172648962
(2-cyanophenyl)methyl 2,4-dimethoxybenzoate
CID 9203493
1-cyanopropyl 2-amino-5-methylbenzoate
CID 65453942
(2-cyanophenyl)methyl 2-amino-6-methoxybenzoate
CID 81396523
(3-cyano-2-fluorophenyl)methyl 4-amino-3-methylbenzoate
CID 107119246
(2-cyanophenyl)methyl carbamate
CID 66644204
(2-cyanophenyl)methyl 4-acetyl-1H-pyrrole-2-carboxylate
CID 9386135
(2-cyanophenyl)methyl 2,6-dimethoxybenzoate
CID 4784820

Frequently Asked Questions

What is the IUPAC name of (2-cyanophenyl)methyl 2-amino-5-methylbenzoate?
The IUPAC name of (2-cyanophenyl)methyl 2-amino-5-methylbenzoate (CID 60768737) is (2-cyanophenyl)methyl 2-amino-5-methylbenzoate.
What is the SMILES notation for (2-cyanophenyl)methyl 2-amino-5-methylbenzoate?
The canonical SMILES for (2-cyanophenyl)methyl 2-amino-5-methylbenzoate is Cc1ccc(N)c(C(=O)OCc2ccccc2C#N)c1.
What is the InChIKey of (2-cyanophenyl)methyl 2-amino-5-methylbenzoate?
The InChIKey is LGEWCKAATRTMFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2/c1-11-6-7-15(18)14(8-11)16(19)20-10-13-5-3-2-4-12(13)9-17/h2-8H,10,18H2,1H3.
What are the key properties of (2-cyanophenyl)methyl 2-amino-5-methylbenzoate?
(2-cyanophenyl)methyl 2-amino-5-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 (2-cyanophenyl)methyl 2-amino-5-methylbenzoate is sourced from PubChem (CID 60768737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).