(3,5-dimethylphenyl)methyl 2-amino-5-chlorobenzoate

C16H16ClNO2 — CID 60644529

IUPAC(3,5-dimethylphenyl)methyl 2-amino-5-chlorobenzoate
SMILESCc1cc(C)cc(COC(=O)c2cc(Cl)ccc2N)c1
InChIInChI=1S/C16H16ClNO2/c1-10-5-11(2)7-12(6-10)9-20-16(19)14-8-13(17)3-4-15(14)18/h3-8H,9,18H2,1-2H3
InChIKeyIWNSXYUEXRCTKM-UHFFFAOYSA-N
MW289.76 g/mol
LogP3.90
Rot. Bonds3

About (3,5-dimethylphenyl)methyl 2-amino-5-chlorobenzoate

(3,5-dimethylphenyl)methyl 2-amino-5-chlorobenzoate (PubChem CID 60644529) has the molecular formula C16H16ClNO2 and a molecular weight of 289.76 g/mol. Its IUPAC name is (3,5-dimethylphenyl)methyl 2-amino-5-chlorobenzoate.

Molecular Properties

Compound Name(3,5-dimethylphenyl)methyl 2-amino-5-chlorobenzoate
PubChem CID60644529
Molecular FormulaC16H16ClNO2
Molecular Weight289.76 g/mol
Exact Mass289.09
IUPAC Name(3,5-dimethylphenyl)methyl 2-amino-5-chlorobenzoate
SMILESCc1cc(C)cc(COC(=O)c2cc(Cl)ccc2N)c1
InChIInChI=1S/C16H16ClNO2/c1-10-5-11(2)7-12(6-10)9-20-16(19)14-8-13(17)3-4-15(14)18/h3-8H,9,18H2,1-2H3
InChIKeyIWNSXYUEXRCTKM-UHFFFAOYSA-N
XLogP3.90
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.76
LogP ≤ 53.90
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-propan-2-ylphenyl)methyl 2-amino-5-chlorobenzoate
CID 60644479
(3,5-dimethylphenyl)methyl 3-amino-2-chlorobenzoate
CID 115936083
(2-methoxy-5-methylphenyl)methyl 2-amino-5-chlorobenzoate
CID 63450676
(3,5-dimethylphenyl)methyl 3-amino-4-chlorobenzoate
CID 60644644
(4-chlorophenyl)methyl 5-amino-2,4-dimethylbenzoate
CID 102706084
(3,5-dimethylphenyl)methyl 2,4-dimethylbenzoate
CID 583794
2-methylsulfonylethyl 2-amino-5-chlorobenzoate
CID 61321513
hexyl 2-amino-5-chlorobenzoate
CID 63447328
(2-chloro-5-fluorophenyl)methyl 2-amino-5-chlorobenzoate
CID 102619590
[2-(4-ethylanilino)-2-oxoethyl] 2-amino-5-chlorobenzoate
CID 7472473
(5-bromo-2-methoxyphenyl)methyl 2-amino-5-chlorobenzoate
CID 63450456
ethyl 2-amino-5-(2,4-dichloroanilino)benzoate
CID 63425547

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylphenyl)methyl 2-amino-5-chlorobenzoate?
The IUPAC name of (3,5-dimethylphenyl)methyl 2-amino-5-chlorobenzoate (CID 60644529) is (3,5-dimethylphenyl)methyl 2-amino-5-chlorobenzoate.
What is the SMILES notation for (3,5-dimethylphenyl)methyl 2-amino-5-chlorobenzoate?
The canonical SMILES for (3,5-dimethylphenyl)methyl 2-amino-5-chlorobenzoate is Cc1cc(C)cc(COC(=O)c2cc(Cl)ccc2N)c1.
What is the InChIKey of (3,5-dimethylphenyl)methyl 2-amino-5-chlorobenzoate?
The InChIKey is IWNSXYUEXRCTKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO2/c1-10-5-11(2)7-12(6-10)9-20-16(19)14-8-13(17)3-4-15(14)18/h3-8H,9,18H2,1-2H3.
What are the key properties of (3,5-dimethylphenyl)methyl 2-amino-5-chlorobenzoate?
(3,5-dimethylphenyl)methyl 2-amino-5-chlorobenzoate has a molecular weight of 289.76 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethylphenyl)methyl 2-amino-5-chlorobenzoate is sourced from PubChem (CID 60644529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).