tert-butyl 4-(2-aminophenyl)-1-chloro-5-(hydroxymethyl)cyclohexa-2,4-diene-1-carboxylate

C18H22ClNO3 — CID 174550291

IUPACtert-butyl 4-(2-aminophenyl)-1-chloro-5-(hydroxymethyl)cyclohexa-2,4-diene-1-carboxylate
SMILESCC(C)(C)OC(=O)C1(Cl)C=CC(c2ccccc2N)=C(CO)C1
InChIInChI=1S/C18H22ClNO3/c1-17(2,3)23-16(22)18(19)9-8-13(12(10-18)11-21)14-6-4-5-7-15(14)20/h4-9,21H,10-11,20H2,1-3H3
InChIKeyUWALTTUVGSWODO-UHFFFAOYSA-N
MW335.83 g/mol
LogP3.29
Rot. Bonds3

About tert-butyl 4-(2-aminophenyl)-1-chloro-5-(hydroxymethyl)cyclohexa-2,4-diene-1-carboxylate

tert-butyl 4-(2-aminophenyl)-1-chloro-5-(hydroxymethyl)cyclohexa-2,4-diene-1-carboxylate (PubChem CID 174550291) has the molecular formula C18H22ClNO3 and a molecular weight of 335.83 g/mol. Its IUPAC name is tert-butyl 4-(2-aminophenyl)-1-chloro-5-(hydroxymethyl)cyclohexa-2,4-diene-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-aminophenyl)-1-chloro-5-(hydroxymethyl)cyclohexa-2,4-diene-1-carboxylate
PubChem CID174550291
Molecular FormulaC18H22ClNO3
Molecular Weight335.83 g/mol
Exact Mass335.13
IUPAC Nametert-butyl 4-(2-aminophenyl)-1-chloro-5-(hydroxymethyl)cyclohexa-2,4-diene-1-carboxylate
SMILESCC(C)(C)OC(=O)C1(Cl)C=CC(c2ccccc2N)=C(CO)C1
InChIInChI=1S/C18H22ClNO3/c1-17(2,3)23-16(22)18(19)9-8-13(12(10-18)11-21)14-6-4-5-7-15(14)20/h4-9,21H,10-11,20H2,1-3H3
InChIKeyUWALTTUVGSWODO-UHFFFAOYSA-N
XLogP3.29
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.83
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 4-(2-aminophenyl)-1-chloro-5-(hydroxymethyl)cyclohexa-2,4-diene-1-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-aminophenyl)-1-chloro-5-(hydroxymethyl)cyclohexa-2,4-diene-1-carboxylate?
The IUPAC name of tert-butyl 4-(2-aminophenyl)-1-chloro-5-(hydroxymethyl)cyclohexa-2,4-diene-1-carboxylate (CID 174550291) is tert-butyl 4-(2-aminophenyl)-1-chloro-5-(hydroxymethyl)cyclohexa-2,4-diene-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-aminophenyl)-1-chloro-5-(hydroxymethyl)cyclohexa-2,4-diene-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2-aminophenyl)-1-chloro-5-(hydroxymethyl)cyclohexa-2,4-diene-1-carboxylate is CC(C)(C)OC(=O)C1(Cl)C=CC(c2ccccc2N)=C(CO)C1.
What is the InChIKey of tert-butyl 4-(2-aminophenyl)-1-chloro-5-(hydroxymethyl)cyclohexa-2,4-diene-1-carboxylate?
The InChIKey is UWALTTUVGSWODO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClNO3/c1-17(2,3)23-16(22)18(19)9-8-13(12(10-18)11-21)14-6-4-5-7-15(14)20/h4-9,21H,10-11,20H2,1-3H3.
What are the key properties of tert-butyl 4-(2-aminophenyl)-1-chloro-5-(hydroxymethyl)cyclohexa-2,4-diene-1-carboxylate?
tert-butyl 4-(2-aminophenyl)-1-chloro-5-(hydroxymethyl)cyclohexa-2,4-diene-1-carboxylate has a molecular weight of 335.83 g/mol, XLogP of 3.29, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-aminophenyl)-1-chloro-5-(hydroxymethyl)cyclohexa-2,4-diene-1-carboxylate is sourced from PubChem (CID 174550291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).