(2,4,6-trimethylphenyl)methyl 5-amino-2-chlorobenzoate

C17H18ClNO2 — CID 62548299

IUPAC(2,4,6-trimethylphenyl)methyl 5-amino-2-chlorobenzoate
SMILESCc1cc(C)c(COC(=O)c2cc(N)ccc2Cl)c(C)c1
InChIInChI=1S/C17H18ClNO2/c1-10-6-11(2)15(12(3)7-10)9-21-17(20)14-8-13(19)4-5-16(14)18/h4-8H,9,19H2,1-3H3
InChIKeyZFAKTRRNBYTCOC-UHFFFAOYSA-N
MW303.79 g/mol
LogP4.20
Rot. Bonds3

About (2,4,6-trimethylphenyl)methyl 5-amino-2-chlorobenzoate

(2,4,6-trimethylphenyl)methyl 5-amino-2-chlorobenzoate (PubChem CID 62548299) has the molecular formula C17H18ClNO2 and a molecular weight of 303.79 g/mol. Its IUPAC name is (2,4,6-trimethylphenyl)methyl 5-amino-2-chlorobenzoate.

Molecular Properties

Compound Name(2,4,6-trimethylphenyl)methyl 5-amino-2-chlorobenzoate
PubChem CID62548299
Molecular FormulaC17H18ClNO2
Molecular Weight303.79 g/mol
Exact Mass303.10
IUPAC Name(2,4,6-trimethylphenyl)methyl 5-amino-2-chlorobenzoate
SMILESCc1cc(C)c(COC(=O)c2cc(N)ccc2Cl)c(C)c1
InChIInChI=1S/C17H18ClNO2/c1-10-6-11(2)15(12(3)7-10)9-21-17(20)14-8-13(19)4-5-16(14)18/h4-8H,9,19H2,1-3H3
InChIKeyZFAKTRRNBYTCOC-UHFFFAOYSA-N
XLogP4.20
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.79
LogP ≤ 54.20
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

(2,6-dimethylphenyl)methyl 4-amino-2-chlorobenzoate
CID 78998446
(2,6-dichlorophenyl)methyl 4-amino-2-methylbenzoate
CID 63450771
(2,4,6-trimethylphenyl)methyl 3-aminobenzoate
CID 62548298
methyl 5-amino-2-chlorobenzoate
CID 5200412
(3,4-dichlorophenyl)methyl 4-amino-2-methylbenzoate
CID 63450120
ethoxymethyl 5-amino-2-chlorobenzoate
CID 65369551
(2,4,6-trimethylphenyl)methyl 3-amino-4-methylbenzoate
CID 63450626
2-methylsulfanylethyl 5-amino-2-chlorobenzoate
CID 115898057
2-propoxyethyl 5-amino-2-chlorobenzoate
CID 63686521
(1-methyltriazol-4-yl)methyl 5-amino-2-chlorobenzoate
CID 107052105
(3-chloro-4-fluorophenyl)methyl 5-amino-2-methylbenzoate
CID 103040742
(2-methylphenyl)methyl 4-amino-2-chlorobenzoate
CID 61238994

Frequently Asked Questions

What is the IUPAC name of (2,4,6-trimethylphenyl)methyl 5-amino-2-chlorobenzoate?
The IUPAC name of (2,4,6-trimethylphenyl)methyl 5-amino-2-chlorobenzoate (CID 62548299) is (2,4,6-trimethylphenyl)methyl 5-amino-2-chlorobenzoate.
What is the SMILES notation for (2,4,6-trimethylphenyl)methyl 5-amino-2-chlorobenzoate?
The canonical SMILES for (2,4,6-trimethylphenyl)methyl 5-amino-2-chlorobenzoate is Cc1cc(C)c(COC(=O)c2cc(N)ccc2Cl)c(C)c1.
What is the InChIKey of (2,4,6-trimethylphenyl)methyl 5-amino-2-chlorobenzoate?
The InChIKey is ZFAKTRRNBYTCOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO2/c1-10-6-11(2)15(12(3)7-10)9-21-17(20)14-8-13(19)4-5-16(14)18/h4-8H,9,19H2,1-3H3.
What are the key properties of (2,4,6-trimethylphenyl)methyl 5-amino-2-chlorobenzoate?
(2,4,6-trimethylphenyl)methyl 5-amino-2-chlorobenzoate has a molecular weight of 303.79 g/mol, XLogP of 4.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trimethylphenyl)methyl 5-amino-2-chlorobenzoate is sourced from PubChem (CID 62548299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).