[4-(hydroxymethyl)phenyl]methyl 4-amino-2-chlorobenzoate

C15H14ClNO3 — CID 115970023

IUPAC[4-(hydroxymethyl)phenyl]methyl 4-amino-2-chlorobenzoate
SMILESNc1ccc(C(=O)OCc2ccc(CO)cc2)c(Cl)c1
InChIInChI=1S/C15H14ClNO3/c16-14-7-12(17)5-6-13(14)15(19)20-9-11-3-1-10(8-18)2-4-11/h1-7,18H,8-9,17H2
InChIKeyBOMUESGVZPLRNC-UHFFFAOYSA-N
MW291.73 g/mol
LogP2.77
Rot. Bonds4

About [4-(hydroxymethyl)phenyl]methyl 4-amino-2-chlorobenzoate

[4-(hydroxymethyl)phenyl]methyl 4-amino-2-chlorobenzoate (PubChem CID 115970023) has the molecular formula C15H14ClNO3 and a molecular weight of 291.73 g/mol. Its IUPAC name is [4-(hydroxymethyl)phenyl]methyl 4-amino-2-chlorobenzoate.

Molecular Properties

Compound Name[4-(hydroxymethyl)phenyl]methyl 4-amino-2-chlorobenzoate
PubChem CID115970023
Molecular FormulaC15H14ClNO3
Molecular Weight291.73 g/mol
Exact Mass291.07
IUPAC Name[4-(hydroxymethyl)phenyl]methyl 4-amino-2-chlorobenzoate
SMILESNc1ccc(C(=O)OCc2ccc(CO)cc2)c(Cl)c1
InChIInChI=1S/C15H14ClNO3/c16-14-7-12(17)5-6-13(14)15(19)20-9-11-3-1-10(8-18)2-4-11/h1-7,18H,8-9,17H2
InChIKeyBOMUESGVZPLRNC-UHFFFAOYSA-N
XLogP2.77
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.73
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-(hydroxymethyl)phenyl]methyl 4-amino-2-chlorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-fluorophenyl)methyl 4-amino-2-chlorobenzoate
CID 61236840
(4-chlorophenyl)methyl 2,4-dichlorobenzoate
CID 962047
2-hydroxyethyl 4-amino-2-chlorobenzoate
CID 61322216
(2-chloro-4-pyridinyl)methyl 4-amino-2-chlorobenzoate
CID 138041424
(2,6-dimethylphenyl)methyl 4-amino-2-chlorobenzoate
CID 78998446
(4-bromophenyl)methyl 2,4-dichlorobenzoate
CID 1218346
(2-methylphenyl)methyl 4-amino-2-chlorobenzoate
CID 61238994
(3-chloro-4-fluorophenyl)methyl 4-amino-2-fluorobenzoate
CID 102979055
(3,4-dichlorophenyl)methyl 4-amino-2-methylbenzoate
CID 63450120
cyanomethyl 4-amino-2-chlorobenzoate
CID 61237944
2,2-difluoroethyl 4-amino-2-chlorobenzoate
CID 61322786
(2,3-difluorophenyl)methyl 4-amino-2-chlorobenzoate
CID 61238817

Frequently Asked Questions

What is the IUPAC name of [4-(hydroxymethyl)phenyl]methyl 4-amino-2-chlorobenzoate?
The IUPAC name of [4-(hydroxymethyl)phenyl]methyl 4-amino-2-chlorobenzoate (CID 115970023) is [4-(hydroxymethyl)phenyl]methyl 4-amino-2-chlorobenzoate.
What is the SMILES notation for [4-(hydroxymethyl)phenyl]methyl 4-amino-2-chlorobenzoate?
The canonical SMILES for [4-(hydroxymethyl)phenyl]methyl 4-amino-2-chlorobenzoate is Nc1ccc(C(=O)OCc2ccc(CO)cc2)c(Cl)c1.
What is the InChIKey of [4-(hydroxymethyl)phenyl]methyl 4-amino-2-chlorobenzoate?
The InChIKey is BOMUESGVZPLRNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO3/c16-14-7-12(17)5-6-13(14)15(19)20-9-11-3-1-10(8-18)2-4-11/h1-7,18H,8-9,17H2.
What are the key properties of [4-(hydroxymethyl)phenyl]methyl 4-amino-2-chlorobenzoate?
[4-(hydroxymethyl)phenyl]methyl 4-amino-2-chlorobenzoate has a molecular weight of 291.73 g/mol, XLogP of 2.77, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(hydroxymethyl)phenyl]methyl 4-amino-2-chlorobenzoate is sourced from PubChem (CID 115970023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).