(4-ethylphenyl)methyl 2-amino-6-chlorobenzoate

C16H16ClNO2 — CID 63663287

IUPAC(4-ethylphenyl)methyl 2-amino-6-chlorobenzoate
SMILESCCc1ccc(COC(=O)c2c(N)cccc2Cl)cc1
InChIInChI=1S/C16H16ClNO2/c1-2-11-6-8-12(9-7-11)10-20-16(19)15-13(17)4-3-5-14(15)18/h3-9H,2,10,18H2,1H3
InChIKeyMUCGOMRMGJEIQS-UHFFFAOYSA-N
MW289.76 g/mol
LogP3.84
Rot. Bonds4

About (4-ethylphenyl)methyl 2-amino-6-chlorobenzoate

(4-ethylphenyl)methyl 2-amino-6-chlorobenzoate (PubChem CID 63663287) has the molecular formula C16H16ClNO2 and a molecular weight of 289.76 g/mol. Its IUPAC name is (4-ethylphenyl)methyl 2-amino-6-chlorobenzoate.

Molecular Properties

Compound Name(4-ethylphenyl)methyl 2-amino-6-chlorobenzoate
PubChem CID63663287
Molecular FormulaC16H16ClNO2
Molecular Weight289.76 g/mol
Exact Mass289.09
IUPAC Name(4-ethylphenyl)methyl 2-amino-6-chlorobenzoate
SMILESCCc1ccc(COC(=O)c2c(N)cccc2Cl)cc1
InChIInChI=1S/C16H16ClNO2/c1-2-11-6-8-12(9-7-11)10-20-16(19)15-13(17)4-3-5-14(15)18/h3-9H,2,10,18H2,1H3
InChIKeyMUCGOMRMGJEIQS-UHFFFAOYSA-N
XLogP3.84
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.76
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-cyanophenyl)methyl 2-amino-6-chlorobenzoate
CID 63663640
methoxymethyl 2-amino-6-chlorobenzoate
CID 65364299
(2-ethoxy-2-oxoethyl) 2-amino-6-chlorobenzoate
CID 63663104
(2-chloro-6-fluorophenyl)methyl 2-amino-6-chlorobenzoate
CID 63661844
3-ethylsulfanylpropyl 2-amino-6-chlorobenzoate
CID 115667316
(4-fluoro-2-methylphenyl)methyl 2-amino-6-chlorobenzoate
CID 114348586
(4-methylphenyl)methyl 2-amino-6-methylbenzoate
CID 61321736
methyl 2-amino-6-chlorobenzoate;hydrochloride
CID 84819290
[2-(ethylamino)-2-oxoethyl] 2-amino-6-chlorobenzoate
CID 63662207
(3,4-dichlorophenyl)methyl 2,6-dichlorobenzoate
CID 2445979
2-[2-(2-methoxyethoxy)ethoxy]ethyl 2-amino-6-chlorobenzoate
CID 104563019
[2-(butylamino)-2-oxoethyl] 2-amino-6-chlorobenzoate
CID 63663469

Frequently Asked Questions

What is the IUPAC name of (4-ethylphenyl)methyl 2-amino-6-chlorobenzoate?
The IUPAC name of (4-ethylphenyl)methyl 2-amino-6-chlorobenzoate (CID 63663287) is (4-ethylphenyl)methyl 2-amino-6-chlorobenzoate.
What is the SMILES notation for (4-ethylphenyl)methyl 2-amino-6-chlorobenzoate?
The canonical SMILES for (4-ethylphenyl)methyl 2-amino-6-chlorobenzoate is CCc1ccc(COC(=O)c2c(N)cccc2Cl)cc1.
What is the InChIKey of (4-ethylphenyl)methyl 2-amino-6-chlorobenzoate?
The InChIKey is MUCGOMRMGJEIQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO2/c1-2-11-6-8-12(9-7-11)10-20-16(19)15-13(17)4-3-5-14(15)18/h3-9H,2,10,18H2,1H3.
What are the key properties of (4-ethylphenyl)methyl 2-amino-6-chlorobenzoate?
(4-ethylphenyl)methyl 2-amino-6-chlorobenzoate has a molecular weight of 289.76 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylphenyl)methyl 2-amino-6-chlorobenzoate is sourced from PubChem (CID 63663287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).