phenylmethoxymethyl 3-amino-5-chlorobenzoate

C15H14ClNO3 — CID 102940363

IUPACphenylmethoxymethyl 3-amino-5-chlorobenzoate
SMILESNc1cc(Cl)cc(C(=O)OCOCc2ccccc2)c1
InChIInChI=1S/C15H14ClNO3/c16-13-6-12(7-14(17)8-13)15(18)20-10-19-9-11-4-2-1-3-5-11/h1-8H,9-10,17H2
InChIKeyRLBMIRUKLQHVDS-UHFFFAOYSA-N
MW291.73 g/mol
LogP3.25
Rot. Bonds5

About phenylmethoxymethyl 3-amino-5-chlorobenzoate

phenylmethoxymethyl 3-amino-5-chlorobenzoate (PubChem CID 102940363) has the molecular formula C15H14ClNO3 and a molecular weight of 291.73 g/mol. Its IUPAC name is phenylmethoxymethyl 3-amino-5-chlorobenzoate.

Molecular Properties

Compound Namephenylmethoxymethyl 3-amino-5-chlorobenzoate
PubChem CID102940363
Molecular FormulaC15H14ClNO3
Molecular Weight291.73 g/mol
Exact Mass291.07
IUPAC Namephenylmethoxymethyl 3-amino-5-chlorobenzoate
SMILESNc1cc(Cl)cc(C(=O)OCOCc2ccccc2)c1
InChIInChI=1S/C15H14ClNO3/c16-13-6-12(7-14(17)8-13)15(18)20-10-19-9-11-4-2-1-3-5-11/h1-8H,9-10,17H2
InChIKeyRLBMIRUKLQHVDS-UHFFFAOYSA-N
XLogP3.25
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.73
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

phenylmethoxymethyl 3-amino-5-methylbenzoate
CID 102940370
phenylmethoxymethyl 2-(3-aminophenyl)acetate
CID 102940348
methyl 3-chloro-5-phenylmethoxybenzoate
CID 70086004
1-O-benzyl 3-O-tert-butyl 5-aminobenzene-1,3-dicarboxylate
CID 11645573
benzyl 3,5-dimethylbenzoate
CID 54359872
benzyl 3-aminobenzoate;methanol
CID 142867139
2-benzoyloxyethyl 3,5-diaminobenzoate
CID 21249778
benzyl benzoate
CID 2345
phenylmethoxymethyl 2-(4-aminophenoxy)acetate
CID 102940304
dibenzyl 5-aminobenzene-1,3-dicarboxylate;4-methylbenzenesulfonic acid
CID 131720818
benzyl 3,4,5-trihydroxybenzoate
CID 16656514
argon;(3-chlorophenyl)methyl benzoate
CID 174492322

Frequently Asked Questions

What is the IUPAC name of phenylmethoxymethyl 3-amino-5-chlorobenzoate?
The IUPAC name of phenylmethoxymethyl 3-amino-5-chlorobenzoate (CID 102940363) is phenylmethoxymethyl 3-amino-5-chlorobenzoate.
What is the SMILES notation for phenylmethoxymethyl 3-amino-5-chlorobenzoate?
The canonical SMILES for phenylmethoxymethyl 3-amino-5-chlorobenzoate is Nc1cc(Cl)cc(C(=O)OCOCc2ccccc2)c1.
What is the InChIKey of phenylmethoxymethyl 3-amino-5-chlorobenzoate?
The InChIKey is RLBMIRUKLQHVDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO3/c16-13-6-12(7-14(17)8-13)15(18)20-10-19-9-11-4-2-1-3-5-11/h1-8H,9-10,17H2.
What are the key properties of phenylmethoxymethyl 3-amino-5-chlorobenzoate?
phenylmethoxymethyl 3-amino-5-chlorobenzoate has a molecular weight of 291.73 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenylmethoxymethyl 3-amino-5-chlorobenzoate is sourced from PubChem (CID 102940363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).