(2,6-dimethylphenyl)methyl 4-amino-2-chlorobenzoate

C16H16ClNO2 — CID 78998446

IUPAC(2,6-dimethylphenyl)methyl 4-amino-2-chlorobenzoate
SMILESCc1cccc(C)c1COC(=O)c1ccc(N)cc1Cl
InChIInChI=1S/C16H16ClNO2/c1-10-4-3-5-11(2)14(10)9-20-16(19)13-7-6-12(18)8-15(13)17/h3-8H,9,18H2,1-2H3
InChIKeyMSTUBEBSOJMSBD-UHFFFAOYSA-N
MW289.76 g/mol
LogP3.90
Rot. Bonds3

About (2,6-dimethylphenyl)methyl 4-amino-2-chlorobenzoate

(2,6-dimethylphenyl)methyl 4-amino-2-chlorobenzoate (PubChem CID 78998446) has the molecular formula C16H16ClNO2 and a molecular weight of 289.76 g/mol. Its IUPAC name is (2,6-dimethylphenyl)methyl 4-amino-2-chlorobenzoate.

Molecular Properties

Compound Name(2,6-dimethylphenyl)methyl 4-amino-2-chlorobenzoate
PubChem CID78998446
Molecular FormulaC16H16ClNO2
Molecular Weight289.76 g/mol
Exact Mass289.09
IUPAC Name(2,6-dimethylphenyl)methyl 4-amino-2-chlorobenzoate
SMILESCc1cccc(C)c1COC(=O)c1ccc(N)cc1Cl
InChIInChI=1S/C16H16ClNO2/c1-10-4-3-5-11(2)14(10)9-20-16(19)13-7-6-12(18)8-15(13)17/h3-8H,9,18H2,1-2H3
InChIKeyMSTUBEBSOJMSBD-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

(2-methylphenyl)methyl 4-amino-2-chlorobenzoate
CID 61238994
(2,6-dichlorophenyl)methyl 4-amino-2-methylbenzoate
CID 63450771
(3-methyl-2-pyridinyl)methyl 4-amino-2-chlorobenzoate
CID 112550182
(2,4,6-trimethylphenyl)methyl 5-amino-2-chlorobenzoate
CID 62548299
(2,6-dimethylphenyl)methyl 5-amino-2,4-dimethylbenzoate
CID 102706186
(2,3-difluorophenyl)methyl 4-amino-2-chlorobenzoate
CID 61238817
[4-(hydroxymethyl)phenyl]methyl 4-amino-2-chlorobenzoate
CID 115970023
(4-fluorophenyl)methyl 4-amino-2-chlorobenzoate
CID 61236840
2-hydroxyethyl 4-amino-2-chlorobenzoate
CID 61322216
(2,6-dichlorophenyl)methyl 2-hydroxy-3-methylbenzoate
CID 925965
(2,6-dichlorophenyl)methyl 5-amino-2,4-dimethylbenzoate
CID 102706266
(3,4-dichlorophenyl)methyl 4-amino-2-methylbenzoate
CID 63450120

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethylphenyl)methyl 4-amino-2-chlorobenzoate?
The IUPAC name of (2,6-dimethylphenyl)methyl 4-amino-2-chlorobenzoate (CID 78998446) is (2,6-dimethylphenyl)methyl 4-amino-2-chlorobenzoate.
What is the SMILES notation for (2,6-dimethylphenyl)methyl 4-amino-2-chlorobenzoate?
The canonical SMILES for (2,6-dimethylphenyl)methyl 4-amino-2-chlorobenzoate is Cc1cccc(C)c1COC(=O)c1ccc(N)cc1Cl.
What is the InChIKey of (2,6-dimethylphenyl)methyl 4-amino-2-chlorobenzoate?
The InChIKey is MSTUBEBSOJMSBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO2/c1-10-4-3-5-11(2)14(10)9-20-16(19)13-7-6-12(18)8-15(13)17/h3-8H,9,18H2,1-2H3.
What are the key properties of (2,6-dimethylphenyl)methyl 4-amino-2-chlorobenzoate?
(2,6-dimethylphenyl)methyl 4-amino-2-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 (2,6-dimethylphenyl)methyl 4-amino-2-chlorobenzoate is sourced from PubChem (CID 78998446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).