(4-cyano-2-methylphenyl)methyl 2-amino-4-chlorobenzoate

C16H13ClN2O2 — CID 114485160

IUPAC(4-cyano-2-methylphenyl)methyl 2-amino-4-chlorobenzoate
SMILESCc1cc(C#N)ccc1COC(=O)c1ccc(Cl)cc1N
InChIInChI=1S/C16H13ClN2O2/c1-10-6-11(8-18)2-3-12(10)9-21-16(20)14-5-4-13(17)7-15(14)19/h2-7H,9,19H2,1H3
InChIKeyZEMQNQLGQBPPHZ-UHFFFAOYSA-N
MW300.75 g/mol
LogP3.46
Rot. Bonds3

About (4-cyano-2-methylphenyl)methyl 2-amino-4-chlorobenzoate

(4-cyano-2-methylphenyl)methyl 2-amino-4-chlorobenzoate (PubChem CID 114485160) has the molecular formula C16H13ClN2O2 and a molecular weight of 300.75 g/mol. Its IUPAC name is (4-cyano-2-methylphenyl)methyl 2-amino-4-chlorobenzoate.

Molecular Properties

Compound Name(4-cyano-2-methylphenyl)methyl 2-amino-4-chlorobenzoate
PubChem CID114485160
Molecular FormulaC16H13ClN2O2
Molecular Weight300.75 g/mol
Exact Mass300.07
IUPAC Name(4-cyano-2-methylphenyl)methyl 2-amino-4-chlorobenzoate
SMILESCc1cc(C#N)ccc1COC(=O)c1ccc(Cl)cc1N
InChIInChI=1S/C16H13ClN2O2/c1-10-6-11(8-18)2-3-12(10)9-21-16(20)14-5-4-13(17)7-15(14)19/h2-7H,9,19H2,1H3
InChIKeyZEMQNQLGQBPPHZ-UHFFFAOYSA-N
XLogP3.46
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.75
LogP ≤ 53.46
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-cyano-2-methylphenyl)methyl 2-amino-5-methylbenzoate
CID 114485188
4-[(2-amino-4-chlorophenoxy)methyl]-3-methylbenzonitrile
CID 114478962
(2-chloro-4-cyanophenyl)methyl 3-amino-2-methylbenzoate
CID 102669579
(2-chloro-4-cyanophenyl)methyl 4-amino-2-chlorobenzoate
CID 102669571
[2-(4-cyanoanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7864602
4-[(4-chloro-2-methylphenoxy)methyl]-3-methylbenzonitrile
CID 114481490
(2-carbamoylphenyl)methyl 2-amino-4-chlorobenzoate
CID 61322453
4-[(2-amino-4-chlorophenyl)methoxy]-3,5-dimethylbenzonitrile
CID 65453921
(4-cyano-2-fluorophenyl)methyl 5-amino-2-fluorobenzoate
CID 60730430
(4-cyano-2-fluorophenyl)methyl 2-amino-5-fluorobenzoate
CID 60731052
propyl 2-amino-4-chlorobenzoate
CID 28690133
4-[(2-bromo-4-chlorophenoxy)methyl]-3-methylbenzonitrile
CID 114481493

Frequently Asked Questions

What is the IUPAC name of (4-cyano-2-methylphenyl)methyl 2-amino-4-chlorobenzoate?
The IUPAC name of (4-cyano-2-methylphenyl)methyl 2-amino-4-chlorobenzoate (CID 114485160) is (4-cyano-2-methylphenyl)methyl 2-amino-4-chlorobenzoate.
What is the SMILES notation for (4-cyano-2-methylphenyl)methyl 2-amino-4-chlorobenzoate?
The canonical SMILES for (4-cyano-2-methylphenyl)methyl 2-amino-4-chlorobenzoate is Cc1cc(C#N)ccc1COC(=O)c1ccc(Cl)cc1N.
What is the InChIKey of (4-cyano-2-methylphenyl)methyl 2-amino-4-chlorobenzoate?
The InChIKey is ZEMQNQLGQBPPHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O2/c1-10-6-11(8-18)2-3-12(10)9-21-16(20)14-5-4-13(17)7-15(14)19/h2-7H,9,19H2,1H3.
What are the key properties of (4-cyano-2-methylphenyl)methyl 2-amino-4-chlorobenzoate?
(4-cyano-2-methylphenyl)methyl 2-amino-4-chlorobenzoate has a molecular weight of 300.75 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-2-methylphenyl)methyl 2-amino-4-chlorobenzoate is sourced from PubChem (CID 114485160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).