(2-methoxy-5-methylphenyl)methyl 4-amino-3-chlorobenzoate

C16H16ClNO3 — CID 78996965

IUPAC(2-methoxy-5-methylphenyl)methyl 4-amino-3-chlorobenzoate
SMILESCOc1ccc(C)cc1COC(=O)c1ccc(N)c(Cl)c1
InChIInChI=1S/C16H16ClNO3/c1-10-3-6-15(20-2)12(7-10)9-21-16(19)11-4-5-14(18)13(17)8-11/h3-8H,9,18H2,1-2H3
InChIKeyXKNBZLNIZVJUSN-UHFFFAOYSA-N
MW305.76 g/mol
LogP3.60
Rot. Bonds4

About (2-methoxy-5-methylphenyl)methyl 4-amino-3-chlorobenzoate

(2-methoxy-5-methylphenyl)methyl 4-amino-3-chlorobenzoate (PubChem CID 78996965) has the molecular formula C16H16ClNO3 and a molecular weight of 305.76 g/mol. Its IUPAC name is (2-methoxy-5-methylphenyl)methyl 4-amino-3-chlorobenzoate.

Molecular Properties

Compound Name(2-methoxy-5-methylphenyl)methyl 4-amino-3-chlorobenzoate
PubChem CID78996965
Molecular FormulaC16H16ClNO3
Molecular Weight305.76 g/mol
Exact Mass305.08
IUPAC Name(2-methoxy-5-methylphenyl)methyl 4-amino-3-chlorobenzoate
SMILESCOc1ccc(C)cc1COC(=O)c1ccc(N)c(Cl)c1
InChIInChI=1S/C16H16ClNO3/c1-10-3-6-15(20-2)12(7-10)9-21-16(19)11-4-5-14(18)13(17)8-11/h3-8H,9,18H2,1-2H3
InChIKeyXKNBZLNIZVJUSN-UHFFFAOYSA-N
XLogP3.60
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.76
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(2-methoxy-5-methylphenyl)methyl 4-aminobenzoate
CID 60730788
(2-methoxy-5-methylphenyl)methyl 2-amino-5-chlorobenzoate
CID 63450676
(2-fluoro-3-methoxyphenyl)methyl 4-amino-3-chlorobenzoate
CID 104794399
(2-methoxy-5-methylphenyl)methyl 4-methylsulfonylbenzoate
CID 8955135
(5-fluoro-2-methylphenyl)methyl 4-amino-3-chlorobenzoate
CID 105374664
(2-methoxy-5-methylphenyl)methyl 2-aminobenzoate
CID 60730510
(2-methoxy-5-methylphenyl)methyl 4-amino-5-methylthiophene-2-carboxylate
CID 62162231
(2-methoxy-5-methylphenyl)methyl 3,4,5,6-tetrachloropyridine-2-carboxylate
CID 7628172
(2-methoxy-5-methylphenyl)methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 7627996
(2,5-dimethylphenyl)methyl 4-amino-3-fluorobenzoate
CID 62681353
(2-methoxy-5-methylphenyl)methyl 2,4-dihydroxybenzoate
CID 8954351
(4-chlorophenyl)methyl 4-amino-3-chlorobenzoate
CID 64687569

Frequently Asked Questions

What is the IUPAC name of (2-methoxy-5-methylphenyl)methyl 4-amino-3-chlorobenzoate?
The IUPAC name of (2-methoxy-5-methylphenyl)methyl 4-amino-3-chlorobenzoate (CID 78996965) is (2-methoxy-5-methylphenyl)methyl 4-amino-3-chlorobenzoate.
What is the SMILES notation for (2-methoxy-5-methylphenyl)methyl 4-amino-3-chlorobenzoate?
The canonical SMILES for (2-methoxy-5-methylphenyl)methyl 4-amino-3-chlorobenzoate is COc1ccc(C)cc1COC(=O)c1ccc(N)c(Cl)c1.
What is the InChIKey of (2-methoxy-5-methylphenyl)methyl 4-amino-3-chlorobenzoate?
The InChIKey is XKNBZLNIZVJUSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO3/c1-10-3-6-15(20-2)12(7-10)9-21-16(19)11-4-5-14(18)13(17)8-11/h3-8H,9,18H2,1-2H3.
What are the key properties of (2-methoxy-5-methylphenyl)methyl 4-amino-3-chlorobenzoate?
(2-methoxy-5-methylphenyl)methyl 4-amino-3-chlorobenzoate has a molecular weight of 305.76 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-5-methylphenyl)methyl 4-amino-3-chlorobenzoate is sourced from PubChem (CID 78996965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).