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

C15H13Cl2NO2 — CID 60665539

IUPAC(2,6-dichlorophenyl)methyl 3-amino-4-methylbenzoate
SMILESCc1ccc(C(=O)OCc2c(Cl)cccc2Cl)cc1N
InChIInChI=1S/C15H13Cl2NO2/c1-9-5-6-10(7-14(9)18)15(19)20-8-11-12(16)3-2-4-13(11)17/h2-7H,8,18H2,1H3
InChIKeyBEOBFISJVPYQHW-UHFFFAOYSA-N
MW310.18 g/mol
LogP4.24
Rot. Bonds3

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

(2,6-dichlorophenyl)methyl 3-amino-4-methylbenzoate (PubChem CID 60665539) has the molecular formula C15H13Cl2NO2 and a molecular weight of 310.18 g/mol. Its IUPAC name is (2,6-dichlorophenyl)methyl 3-amino-4-methylbenzoate.

Molecular Properties

Compound Name(2,6-dichlorophenyl)methyl 3-amino-4-methylbenzoate
PubChem CID60665539
Molecular FormulaC15H13Cl2NO2
Molecular Weight310.18 g/mol
Exact Mass309.03
IUPAC Name(2,6-dichlorophenyl)methyl 3-amino-4-methylbenzoate
SMILESCc1ccc(C(=O)OCc2c(Cl)cccc2Cl)cc1N
InChIInChI=1S/C15H13Cl2NO2/c1-9-5-6-10(7-14(9)18)15(19)20-8-11-12(16)3-2-4-13(11)17/h2-7H,8,18H2,1H3
InChIKeyBEOBFISJVPYQHW-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

(2-chloro-6-fluorophenyl)methyl 3-amino-4-methylbenzoate
CID 60665527
(2,6-dichlorophenyl)methyl 5-amino-2,4-dimethylbenzoate
CID 102706266
(2,4,6-trimethylphenyl)methyl 3-amino-4-methylbenzoate
CID 63450626
1-(3-amino-4-methylphenyl)-2-(2,6-dichlorophenyl)ethanone
CID 116550897
(2,6-dichlorophenyl)methyl 4-amino-2-methylbenzoate
CID 63450771
(2,6-dichlorophenyl)methyl 3,4-dimethoxybenzoate
CID 925956
(2,6-dichlorophenyl)methyl 4-amino-3-nitrobenzoate
CID 4651314
(3-fluorophenyl)methyl 3-amino-4-methylbenzoate
CID 60665478
(2,6-dichlorophenyl)methyl 4-iodobenzoate
CID 2409698
(3-methoxyphenyl)methyl 3-amino-4-methylbenzoate
CID 60730922
(2,6-dichlorophenyl)methyl quinoxaline-6-carboxylate
CID 7677110
(2,6-dichlorophenyl)methyl 3-acetamidobenzoate
CID 976117

Frequently Asked Questions

What is the IUPAC name of (2,6-dichlorophenyl)methyl 3-amino-4-methylbenzoate?
The IUPAC name of (2,6-dichlorophenyl)methyl 3-amino-4-methylbenzoate (CID 60665539) is (2,6-dichlorophenyl)methyl 3-amino-4-methylbenzoate.
What is the SMILES notation for (2,6-dichlorophenyl)methyl 3-amino-4-methylbenzoate?
The canonical SMILES for (2,6-dichlorophenyl)methyl 3-amino-4-methylbenzoate is Cc1ccc(C(=O)OCc2c(Cl)cccc2Cl)cc1N.
What is the InChIKey of (2,6-dichlorophenyl)methyl 3-amino-4-methylbenzoate?
The InChIKey is BEOBFISJVPYQHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl2NO2/c1-9-5-6-10(7-14(9)18)15(19)20-8-11-12(16)3-2-4-13(11)17/h2-7H,8,18H2,1H3.
What are the key properties of (2,6-dichlorophenyl)methyl 3-amino-4-methylbenzoate?
(2,6-dichlorophenyl)methyl 3-amino-4-methylbenzoate 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 (2,6-dichlorophenyl)methyl 3-amino-4-methylbenzoate is sourced from PubChem (CID 60665539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).