(4-iodophenyl)methyl 5-amino-2-methylbenzoate

C15H14INO2 — CID 65477126

IUPAC(4-iodophenyl)methyl 5-amino-2-methylbenzoate
SMILESCc1ccc(N)cc1C(=O)OCc1ccc(I)cc1
InChIInChI=1S/C15H14INO2/c1-10-2-7-13(17)8-14(10)15(18)19-9-11-3-5-12(16)6-4-11/h2-8H,9,17H2,1H3
InChIKeyCDZTZFOBIQGMDO-UHFFFAOYSA-N
MW367.19 g/mol
LogP3.54
Rot. Bonds3

About (4-iodophenyl)methyl 5-amino-2-methylbenzoate

(4-iodophenyl)methyl 5-amino-2-methylbenzoate (PubChem CID 65477126) has the molecular formula C15H14INO2 and a molecular weight of 367.19 g/mol. Its IUPAC name is (4-iodophenyl)methyl 5-amino-2-methylbenzoate.

Molecular Properties

Compound Name(4-iodophenyl)methyl 5-amino-2-methylbenzoate
PubChem CID65477126
Molecular FormulaC15H14INO2
Molecular Weight367.19 g/mol
Exact Mass367.01
IUPAC Name(4-iodophenyl)methyl 5-amino-2-methylbenzoate
SMILESCc1ccc(N)cc1C(=O)OCc1ccc(I)cc1
InChIInChI=1S/C15H14INO2/c1-10-2-7-13(17)8-14(10)15(18)19-9-11-3-5-12(16)6-4-11/h2-8H,9,17H2,1H3
InChIKeyCDZTZFOBIQGMDO-UHFFFAOYSA-N
XLogP3.54
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.19
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-methoxyphenyl)methyl 5-amino-2-methylbenzoate
CID 61310472
(3-chloro-4-fluorophenyl)methyl 5-amino-2-methylbenzoate
CID 103040742
(5-methyl-3-pyridinyl)methyl 5-amino-2-methylbenzoate
CID 102878370
(3-bromo-5-fluorophenyl)methyl 5-amino-2-methylbenzoate
CID 79708511
(2-carbamoylphenyl)methyl 5-amino-2-methylbenzoate
CID 61322116
3-(5-amino-2-methylbenzoyl)oxypropanoic acid
CID 63950145
(4-aminophenyl)methyl 5-amino-2-[(E)-prop-1-enyl]benzoate
CID 173155737
(4-methoxyphenyl)methyl 5-amino-2-hydroxybenzoate
CID 61303104
(3,4-dichlorophenyl)methyl 4-amino-2-methylbenzoate
CID 63450120
(4-chlorophenyl)methyl 5-amino-2,4-dimethylbenzoate
CID 102706084
benzyl 5-amino-2-(dimethylamino)benzoate
CID 61310016
2-propylsulfonylethyl 5-amino-2-methylbenzoate
CID 106728752

Frequently Asked Questions

What is the IUPAC name of (4-iodophenyl)methyl 5-amino-2-methylbenzoate?
The IUPAC name of (4-iodophenyl)methyl 5-amino-2-methylbenzoate (CID 65477126) is (4-iodophenyl)methyl 5-amino-2-methylbenzoate.
What is the SMILES notation for (4-iodophenyl)methyl 5-amino-2-methylbenzoate?
The canonical SMILES for (4-iodophenyl)methyl 5-amino-2-methylbenzoate is Cc1ccc(N)cc1C(=O)OCc1ccc(I)cc1.
What is the InChIKey of (4-iodophenyl)methyl 5-amino-2-methylbenzoate?
The InChIKey is CDZTZFOBIQGMDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14INO2/c1-10-2-7-13(17)8-14(10)15(18)19-9-11-3-5-12(16)6-4-11/h2-8H,9,17H2,1H3.
What are the key properties of (4-iodophenyl)methyl 5-amino-2-methylbenzoate?
(4-iodophenyl)methyl 5-amino-2-methylbenzoate has a molecular weight of 367.19 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-iodophenyl)methyl 5-amino-2-methylbenzoate is sourced from PubChem (CID 65477126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).