(2,4,6-trimethylphenyl)methyl 3-aminobenzoate

C17H19NO2 — CID 62548298

IUPAC(2,4,6-trimethylphenyl)methyl 3-aminobenzoate
SMILESCc1cc(C)c(COC(=O)c2cccc(N)c2)c(C)c1
InChIInChI=1S/C17H19NO2/c1-11-7-12(2)16(13(3)8-11)10-20-17(19)14-5-4-6-15(18)9-14/h4-9H,10,18H2,1-3H3
InChIKeyPKYXHZKCWBVABI-UHFFFAOYSA-N
MW269.34 g/mol
LogP3.55
Rot. Bonds3

About (2,4,6-trimethylphenyl)methyl 3-aminobenzoate

(2,4,6-trimethylphenyl)methyl 3-aminobenzoate (PubChem CID 62548298) has the molecular formula C17H19NO2 and a molecular weight of 269.34 g/mol. Its IUPAC name is (2,4,6-trimethylphenyl)methyl 3-aminobenzoate.

Molecular Properties

Compound Name(2,4,6-trimethylphenyl)methyl 3-aminobenzoate
PubChem CID62548298
Molecular FormulaC17H19NO2
Molecular Weight269.34 g/mol
Exact Mass269.14
IUPAC Name(2,4,6-trimethylphenyl)methyl 3-aminobenzoate
SMILESCc1cc(C)c(COC(=O)c2cccc(N)c2)c(C)c1
InChIInChI=1S/C17H19NO2/c1-11-7-12(2)16(13(3)8-11)10-20-17(19)14-5-4-6-15(18)9-14/h4-9H,10,18H2,1-3H3
InChIKeyPKYXHZKCWBVABI-UHFFFAOYSA-N
XLogP3.55
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 53.55
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

(2,4,6-trimethylphenyl)methyl 3-amino-4-methylbenzoate
CID 63450626
(4-tert-butyl-2,6-dimethylphenyl)methyl 3-hydroxybenzoate
CID 23850196
benzyl 3-aminobenzoate;methanol
CID 142867139
(2,4,6-trimethylphenyl)methyl 5-amino-2-chlorobenzoate
CID 62548299
2-methylpropyl 3-aminobenzoate
CID 15914844
methyl 3-aminobenzoate;1,2-xylene
CID 174602460
(3-bromophenyl)methyl 3-aminobenzoate
CID 60665536
[2-(2,6-dimethylanilino)-2-oxoethyl] 3-aminobenzoate
CID 23943551
(3-aminophenyl)-(4-hydroxy-2,6-dimethylphenyl)methanone
CID 95423867
(3-methoxy-2,2-dimethyl-3-oxopropyl) 3-aminobenzoate
CID 79620793
(3-aminophenyl)-(2-methoxy-4,6-dimethylphenyl)methanone
CID 106681672
1-O-[2-(3-aminobenzoyl)oxyethyl] 3-O-ethyl 2-propylpropanedioate
CID 174331683

Frequently Asked Questions

What is the IUPAC name of (2,4,6-trimethylphenyl)methyl 3-aminobenzoate?
The IUPAC name of (2,4,6-trimethylphenyl)methyl 3-aminobenzoate (CID 62548298) is (2,4,6-trimethylphenyl)methyl 3-aminobenzoate.
What is the SMILES notation for (2,4,6-trimethylphenyl)methyl 3-aminobenzoate?
The canonical SMILES for (2,4,6-trimethylphenyl)methyl 3-aminobenzoate is Cc1cc(C)c(COC(=O)c2cccc(N)c2)c(C)c1.
What is the InChIKey of (2,4,6-trimethylphenyl)methyl 3-aminobenzoate?
The InChIKey is PKYXHZKCWBVABI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2/c1-11-7-12(2)16(13(3)8-11)10-20-17(19)14-5-4-6-15(18)9-14/h4-9H,10,18H2,1-3H3.
What are the key properties of (2,4,6-trimethylphenyl)methyl 3-aminobenzoate?
(2,4,6-trimethylphenyl)methyl 3-aminobenzoate has a molecular weight of 269.34 g/mol, XLogP of 3.55, 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 3-aminobenzoate is sourced from PubChem (CID 62548298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).