(2,4,6-trimethylphenyl)methyl 3-amino-4-methylbenzoate

C18H21NO2 — CID 63450626

IUPAC(2,4,6-trimethylphenyl)methyl 3-amino-4-methylbenzoate
SMILESCc1cc(C)c(COC(=O)c2ccc(C)c(N)c2)c(C)c1
InChIInChI=1S/C18H21NO2/c1-11-7-13(3)16(14(4)8-11)10-21-18(20)15-6-5-12(2)17(19)9-15/h5-9H,10,19H2,1-4H3
InChIKeyAKBQOGIBLRIJHC-UHFFFAOYSA-N
MW283.37 g/mol
LogP3.86
Rot. Bonds3

About (2,4,6-trimethylphenyl)methyl 3-amino-4-methylbenzoate

(2,4,6-trimethylphenyl)methyl 3-amino-4-methylbenzoate (PubChem CID 63450626) has the molecular formula C18H21NO2 and a molecular weight of 283.37 g/mol. Its IUPAC name is (2,4,6-trimethylphenyl)methyl 3-amino-4-methylbenzoate.

Molecular Properties

Compound Name(2,4,6-trimethylphenyl)methyl 3-amino-4-methylbenzoate
PubChem CID63450626
Molecular FormulaC18H21NO2
Molecular Weight283.37 g/mol
Exact Mass283.16
IUPAC Name(2,4,6-trimethylphenyl)methyl 3-amino-4-methylbenzoate
SMILESCc1cc(C)c(COC(=O)c2ccc(C)c(N)c2)c(C)c1
InChIInChI=1S/C18H21NO2/c1-11-7-13(3)16(14(4)8-11)10-21-18(20)15-6-5-12(2)17(19)9-15/h5-9H,10,19H2,1-4H3
InChIKeyAKBQOGIBLRIJHC-UHFFFAOYSA-N
XLogP3.86
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 53.86
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-dichlorophenyl)methyl 3-amino-4-methylbenzoate
CID 60665539
(2,4,6-trimethylphenyl)methyl 3-aminobenzoate
CID 62548298
methanamine;methyl 3-amino-4-methylbenzoate
CID 164531340
(4-fluorophenyl)methyl 3-amino-4-methylbenzoate
CID 60665526
(2-chloro-6-fluorophenyl)methyl 3-amino-4-methylbenzoate
CID 60665527
ethane;methyl 3-amino-4-methylbenzoate
CID 142981906
(4-cyanophenyl)methyl 3-amino-4-methylbenzoate
CID 60665494
(3-fluorophenyl)methyl 3-amino-4-methylbenzoate
CID 60665478
[2-oxo-2-(propan-2-ylamino)ethyl] 3-amino-4-methylbenzoate
CID 60665621
(3-methoxyphenyl)methyl 3-amino-4-methylbenzoate
CID 60730922
(1-propan-2-ylpyrazol-3-yl)methyl 3-amino-4-methylbenzoate
CID 64772306
(3,5-dimethylphenyl)methyl 3-amino-4-chlorobenzoate
CID 60644644

Frequently Asked Questions

What is the IUPAC name of (2,4,6-trimethylphenyl)methyl 3-amino-4-methylbenzoate?
The IUPAC name of (2,4,6-trimethylphenyl)methyl 3-amino-4-methylbenzoate (CID 63450626) is (2,4,6-trimethylphenyl)methyl 3-amino-4-methylbenzoate.
What is the SMILES notation for (2,4,6-trimethylphenyl)methyl 3-amino-4-methylbenzoate?
The canonical SMILES for (2,4,6-trimethylphenyl)methyl 3-amino-4-methylbenzoate is Cc1cc(C)c(COC(=O)c2ccc(C)c(N)c2)c(C)c1.
What is the InChIKey of (2,4,6-trimethylphenyl)methyl 3-amino-4-methylbenzoate?
The InChIKey is AKBQOGIBLRIJHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2/c1-11-7-13(3)16(14(4)8-11)10-21-18(20)15-6-5-12(2)17(19)9-15/h5-9H,10,19H2,1-4H3.
What are the key properties of (2,4,6-trimethylphenyl)methyl 3-amino-4-methylbenzoate?
(2,4,6-trimethylphenyl)methyl 3-amino-4-methylbenzoate has a molecular weight of 283.37 g/mol, XLogP of 3.86, 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-amino-4-methylbenzoate is sourced from PubChem (CID 63450626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).