(4-fluoro-2-methylphenyl)methyl 5-amino-2,4-dimethylbenzoate

C17H18FNO2 — CID 102706195

IUPAC(4-fluoro-2-methylphenyl)methyl 5-amino-2,4-dimethylbenzoate
SMILESCc1cc(C)c(C(=O)OCc2ccc(F)cc2C)cc1N
InChIInChI=1S/C17H18FNO2/c1-10-7-14(18)5-4-13(10)9-21-17(20)15-8-16(19)12(3)6-11(15)2/h4-8H,9,19H2,1-3H3
InChIKeyCNJSQNPEQUHDNC-UHFFFAOYSA-N
MW287.33 g/mol
LogP3.69
Rot. Bonds3

About (4-fluoro-2-methylphenyl)methyl 5-amino-2,4-dimethylbenzoate

(4-fluoro-2-methylphenyl)methyl 5-amino-2,4-dimethylbenzoate (PubChem CID 102706195) has the molecular formula C17H18FNO2 and a molecular weight of 287.33 g/mol. Its IUPAC name is (4-fluoro-2-methylphenyl)methyl 5-amino-2,4-dimethylbenzoate.

Molecular Properties

Compound Name(4-fluoro-2-methylphenyl)methyl 5-amino-2,4-dimethylbenzoate
PubChem CID102706195
Molecular FormulaC17H18FNO2
Molecular Weight287.33 g/mol
Exact Mass287.13
IUPAC Name(4-fluoro-2-methylphenyl)methyl 5-amino-2,4-dimethylbenzoate
SMILESCc1cc(C)c(C(=O)OCc2ccc(F)cc2C)cc1N
InChIInChI=1S/C17H18FNO2/c1-10-7-14(18)5-4-13(10)9-21-17(20)15-8-16(19)12(3)6-11(15)2/h4-8H,9,19H2,1-3H3
InChIKeyCNJSQNPEQUHDNC-UHFFFAOYSA-N
XLogP3.69
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.33
LogP ≤ 53.69
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-fluoro-2-methylphenyl)methyl 4-amino-2,5-difluorobenzoate
CID 114348605
(4-bromo-2-fluorophenyl)methyl 5-amino-2,4-dimethylbenzoate
CID 102706123
(5-chloro-2-fluorophenyl)methyl 5-amino-2,4-dimethylbenzoate
CID 103049423
(4-fluoro-2-methylphenyl)methyl 3-amino-2-methoxybenzoate
CID 114348602
(4-fluoro-2-methylphenyl)methyl 2-amino-6-chlorobenzoate
CID 114348586
(2,6-dimethylphenyl)methyl 5-amino-2,4-dimethylbenzoate
CID 102706186
(4-chlorophenyl)methyl 5-amino-2,4-dimethylbenzoate
CID 102706084
(2-chlorophenyl)methyl 4-fluoro-2-methylbenzoate
CID 113400401
(2,4-difluorophenyl)methyl 3-amino-5-bromo-2-methylbenzoate
CID 107873911
(2,6-dichlorophenyl)methyl 5-amino-2,4-dimethylbenzoate
CID 102706266
(2-bromo-4-fluorophenyl)methyl 2-aminobenzoate
CID 60730709
(4-fluoro-2-methylphenyl)methyl 4-amino-1,3-dimethylpyrazole-5-carboxylate
CID 114348589

Frequently Asked Questions

What is the IUPAC name of (4-fluoro-2-methylphenyl)methyl 5-amino-2,4-dimethylbenzoate?
The IUPAC name of (4-fluoro-2-methylphenyl)methyl 5-amino-2,4-dimethylbenzoate (CID 102706195) is (4-fluoro-2-methylphenyl)methyl 5-amino-2,4-dimethylbenzoate.
What is the SMILES notation for (4-fluoro-2-methylphenyl)methyl 5-amino-2,4-dimethylbenzoate?
The canonical SMILES for (4-fluoro-2-methylphenyl)methyl 5-amino-2,4-dimethylbenzoate is Cc1cc(C)c(C(=O)OCc2ccc(F)cc2C)cc1N.
What is the InChIKey of (4-fluoro-2-methylphenyl)methyl 5-amino-2,4-dimethylbenzoate?
The InChIKey is CNJSQNPEQUHDNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO2/c1-10-7-14(18)5-4-13(10)9-21-17(20)15-8-16(19)12(3)6-11(15)2/h4-8H,9,19H2,1-3H3.
What are the key properties of (4-fluoro-2-methylphenyl)methyl 5-amino-2,4-dimethylbenzoate?
(4-fluoro-2-methylphenyl)methyl 5-amino-2,4-dimethylbenzoate has a molecular weight of 287.33 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluoro-2-methylphenyl)methyl 5-amino-2,4-dimethylbenzoate is sourced from PubChem (CID 102706195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).