(3-methylphenyl)methyl 5-amino-2,3-dichlorobenzoate

C15H13Cl2NO2 — CID 107199230

IUPAC(3-methylphenyl)methyl 5-amino-2,3-dichlorobenzoate
SMILESCc1cccc(COC(=O)c2cc(N)cc(Cl)c2Cl)c1
InChIInChI=1S/C15H13Cl2NO2/c1-9-3-2-4-10(5-9)8-20-15(19)12-6-11(18)7-13(16)14(12)17/h2-7H,8,18H2,1H3
InChIKeyTZWRCWANQNFADA-UHFFFAOYSA-N
MW310.18 g/mol
LogP4.24
Rot. Bonds3

About (3-methylphenyl)methyl 5-amino-2,3-dichlorobenzoate

(3-methylphenyl)methyl 5-amino-2,3-dichlorobenzoate (PubChem CID 107199230) has the molecular formula C15H13Cl2NO2 and a molecular weight of 310.18 g/mol. Its IUPAC name is (3-methylphenyl)methyl 5-amino-2,3-dichlorobenzoate.

Molecular Properties

Compound Name(3-methylphenyl)methyl 5-amino-2,3-dichlorobenzoate
PubChem CID107199230
Molecular FormulaC15H13Cl2NO2
Molecular Weight310.18 g/mol
Exact Mass309.03
IUPAC Name(3-methylphenyl)methyl 5-amino-2,3-dichlorobenzoate
SMILESCc1cccc(COC(=O)c2cc(N)cc(Cl)c2Cl)c1
InChIInChI=1S/C15H13Cl2NO2/c1-9-3-2-4-10(5-9)8-20-15(19)12-6-11(18)7-13(16)14(12)17/h2-7H,8,18H2,1H3
InChIKeyTZWRCWANQNFADA-UHFFFAOYSA-N
XLogP4.24
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.18
LogP ≤ 54.24
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

(4-chloro-3-fluorophenyl)methyl 5-amino-2,3-dichlorobenzoate
CID 107885837
(3-methylphenyl)methyl 2-amino-3-methylbenzoate
CID 60730677
(3,5-dimethylphenyl)methyl 3-amino-2-chlorobenzoate
CID 115936083
(3-chloro-2-fluorophenyl)methyl 5-amino-2,3-dichlorobenzoate
CID 107199283
(3-methyl-2-pyridinyl)methyl 5-amino-2,3-dichlorobenzoate
CID 103897833
bis[3,4,6-trichloro-2-[(3-methylphenyl)methoxycarbonyl]phenyl] oxalate
CID 86342354
(3-methylphenyl)methyl 2-chloro-4-nitrobenzoate
CID 7722284
(2-fluorophenyl)methyl 5-amino-2,3-dichlorobenzoate
CID 103720382
(1-ethylpyrazol-4-yl)methyl 5-amino-2,3-dichlorobenzoate
CID 107199246
(3-methylphenyl)methyl 5-bromo-2-hydroxybenzoate
CID 7786463
(2-methyl-1,3-thiazol-4-yl)methyl 5-amino-2,3-dichlorobenzoate
CID 103720421
5-amino-3-chloro-2-[(3-methylphenyl)methylamino]benzamide
CID 107194342

Frequently Asked Questions

What is the IUPAC name of (3-methylphenyl)methyl 5-amino-2,3-dichlorobenzoate?
The IUPAC name of (3-methylphenyl)methyl 5-amino-2,3-dichlorobenzoate (CID 107199230) is (3-methylphenyl)methyl 5-amino-2,3-dichlorobenzoate.
What is the SMILES notation for (3-methylphenyl)methyl 5-amino-2,3-dichlorobenzoate?
The canonical SMILES for (3-methylphenyl)methyl 5-amino-2,3-dichlorobenzoate is Cc1cccc(COC(=O)c2cc(N)cc(Cl)c2Cl)c1.
What is the InChIKey of (3-methylphenyl)methyl 5-amino-2,3-dichlorobenzoate?
The InChIKey is TZWRCWANQNFADA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl2NO2/c1-9-3-2-4-10(5-9)8-20-15(19)12-6-11(18)7-13(16)14(12)17/h2-7H,8,18H2,1H3.
What are the key properties of (3-methylphenyl)methyl 5-amino-2,3-dichlorobenzoate?
(3-methylphenyl)methyl 5-amino-2,3-dichlorobenzoate has a molecular weight of 310.18 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl)methyl 5-amino-2,3-dichlorobenzoate is sourced from PubChem (CID 107199230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).