(2,6-dimethylphenyl)methyl 5-amino-2,4-dimethylbenzoate

C18H21NO2 — CID 102706186

IUPAC(2,6-dimethylphenyl)methyl 5-amino-2,4-dimethylbenzoate
SMILESCc1cc(C)c(C(=O)OCc2c(C)cccc2C)cc1N
InChIInChI=1S/C18H21NO2/c1-11-6-5-7-12(2)16(11)10-21-18(20)15-9-17(19)14(4)8-13(15)3/h5-9H,10,19H2,1-4H3
InChIKeyNFAFZXQPNPYIOY-UHFFFAOYSA-N
MW283.37 g/mol
LogP3.86
Rot. Bonds3

About (2,6-dimethylphenyl)methyl 5-amino-2,4-dimethylbenzoate

(2,6-dimethylphenyl)methyl 5-amino-2,4-dimethylbenzoate (PubChem CID 102706186) has the molecular formula C18H21NO2 and a molecular weight of 283.37 g/mol. Its IUPAC name is (2,6-dimethylphenyl)methyl 5-amino-2,4-dimethylbenzoate.

Molecular Properties

Compound Name(2,6-dimethylphenyl)methyl 5-amino-2,4-dimethylbenzoate
PubChem CID102706186
Molecular FormulaC18H21NO2
Molecular Weight283.37 g/mol
Exact Mass283.16
IUPAC Name(2,6-dimethylphenyl)methyl 5-amino-2,4-dimethylbenzoate
SMILESCc1cc(C)c(C(=O)OCc2c(C)cccc2C)cc1N
InChIInChI=1S/C18H21NO2/c1-11-6-5-7-12(2)16(11)10-21-18(20)15-9-17(19)14(4)8-13(15)3/h5-9H,10,19H2,1-4H3
InChIKeyNFAFZXQPNPYIOY-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 5-amino-2,4-dimethylbenzoate
CID 102706266
(4-chlorophenyl)methyl 5-amino-2,4-dimethylbenzoate
CID 102706084
(2,6-dimethylphenyl)methyl 4-amino-2-chlorobenzoate
CID 78998446
(4-bromo-2-fluorophenyl)methyl 5-amino-2,4-dimethylbenzoate
CID 102706123
(4-fluoro-2-methylphenyl)methyl 5-amino-2,4-dimethylbenzoate
CID 102706195
2-methoxyethyl 5-amino-2,4-dimethylbenzoate
CID 104538496
(5-chloro-2-fluorophenyl)methyl 5-amino-2,4-dimethylbenzoate
CID 103049423
tert-butyl 5-amino-2,4-dimethylbenzoate
CID 102706046
(2,6-dichlorophenyl)methyl 2-hydroxy-3-methylbenzoate
CID 925965
(2,4,6-trimethylphenyl)methyl 3-amino-4-methylbenzoate
CID 63450626
(2,6-dichlorophenyl)methyl 3-amino-4-methylbenzoate
CID 60665539
(2,6-dichlorophenyl)methyl 4-amino-2-methylbenzoate
CID 63450771

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethylphenyl)methyl 5-amino-2,4-dimethylbenzoate?
The IUPAC name of (2,6-dimethylphenyl)methyl 5-amino-2,4-dimethylbenzoate (CID 102706186) is (2,6-dimethylphenyl)methyl 5-amino-2,4-dimethylbenzoate.
What is the SMILES notation for (2,6-dimethylphenyl)methyl 5-amino-2,4-dimethylbenzoate?
The canonical SMILES for (2,6-dimethylphenyl)methyl 5-amino-2,4-dimethylbenzoate is Cc1cc(C)c(C(=O)OCc2c(C)cccc2C)cc1N.
What is the InChIKey of (2,6-dimethylphenyl)methyl 5-amino-2,4-dimethylbenzoate?
The InChIKey is NFAFZXQPNPYIOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2/c1-11-6-5-7-12(2)16(11)10-21-18(20)15-9-17(19)14(4)8-13(15)3/h5-9H,10,19H2,1-4H3.
What are the key properties of (2,6-dimethylphenyl)methyl 5-amino-2,4-dimethylbenzoate?
(2,6-dimethylphenyl)methyl 5-amino-2,4-dimethylbenzoate 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 (2,6-dimethylphenyl)methyl 5-amino-2,4-dimethylbenzoate is sourced from PubChem (CID 102706186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).