tert-butyl 4-[2-(2-aminophenyl)ethyl]benzenecarboperoxoate

C19H23NO3 — CID 174628036

IUPACtert-butyl 4-[2-(2-aminophenyl)ethyl]benzenecarboperoxoate
SMILESCC(C)(C)OOC(=O)c1ccc(CCc2ccccc2N)cc1
InChIInChI=1S/C19H23NO3/c1-19(2,3)23-22-18(21)16-12-9-14(10-13-16)8-11-15-6-4-5-7-17(15)20/h4-7,9-10,12-13H,8,11,20H2,1-3H3
InChIKeyZRMCJYHANGMAMW-UHFFFAOYSA-N
MW313.40 g/mol
LogP3.94
Rot. Bonds5

About tert-butyl 4-[2-(2-aminophenyl)ethyl]benzenecarboperoxoate

tert-butyl 4-[2-(2-aminophenyl)ethyl]benzenecarboperoxoate (PubChem CID 174628036) has the molecular formula C19H23NO3 and a molecular weight of 313.40 g/mol. Its IUPAC name is tert-butyl 4-[2-(2-aminophenyl)ethyl]benzenecarboperoxoate.

Molecular Properties

Compound Nametert-butyl 4-[2-(2-aminophenyl)ethyl]benzenecarboperoxoate
PubChem CID174628036
Molecular FormulaC19H23NO3
Molecular Weight313.40 g/mol
Exact Mass313.17
IUPAC Nametert-butyl 4-[2-(2-aminophenyl)ethyl]benzenecarboperoxoate
SMILESCC(C)(C)OOC(=O)c1ccc(CCc2ccccc2N)cc1
InChIInChI=1S/C19H23NO3/c1-19(2,3)23-22-18(21)16-12-9-14(10-13-16)8-11-15-6-4-5-7-17(15)20/h4-7,9-10,12-13H,8,11,20H2,1-3H3
InChIKeyZRMCJYHANGMAMW-UHFFFAOYSA-N
XLogP3.94
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-(bromomethyl)benzenecarboperoxoate
CID 14205062
tert-butyl 4-benzoylbenzenecarboperoxoate
CID 13494638
benzenecarboperoxoic acid;tert-butyl benzenecarboperoxoate
CID 87085937
tert-butyl 4-[(2-amino-3-phenylpropanoyl)amino]benzenecarboperoxoate
CID 174598628
benzoyl benzenecarboperoxoate;2-tert-butylperoxy-2-methylpropane
CID 87385719
tert-butyl 2-propylbenzenecarboperoxoate
CID 175022160
(5-benzoylperoxy-2,5-dimethylhexan-2-yl) benzenecarboperoxoate;2,5-bis(tert-butylperoxy)-2,5-dimethylhexane
CID 21188236
4-[(2-aminophenyl)methyl]benzoic acid
CID 22360767
tert-butyl 3-tert-butylperoxycarbonylbenzoate;propylbenzene
CID 146196756
tert-butylperoxy benzenecarboperoxoate
CID 19065300
benzene;(5-benzoylperoxy-2,5-dimethylhexan-2-yl) benzenecarboperoxoate;2-hydroperoxy-2-methylpropane
CID 174814619
4-[2-(2-phenoxyphenyl)ethyl]benzoic acid
CID 22400838

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(2-aminophenyl)ethyl]benzenecarboperoxoate?
The IUPAC name of tert-butyl 4-[2-(2-aminophenyl)ethyl]benzenecarboperoxoate (CID 174628036) is tert-butyl 4-[2-(2-aminophenyl)ethyl]benzenecarboperoxoate.
What is the SMILES notation for tert-butyl 4-[2-(2-aminophenyl)ethyl]benzenecarboperoxoate?
The canonical SMILES for tert-butyl 4-[2-(2-aminophenyl)ethyl]benzenecarboperoxoate is CC(C)(C)OOC(=O)c1ccc(CCc2ccccc2N)cc1.
What is the InChIKey of tert-butyl 4-[2-(2-aminophenyl)ethyl]benzenecarboperoxoate?
The InChIKey is ZRMCJYHANGMAMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO3/c1-19(2,3)23-22-18(21)16-12-9-14(10-13-16)8-11-15-6-4-5-7-17(15)20/h4-7,9-10,12-13H,8,11,20H2,1-3H3.
What are the key properties of tert-butyl 4-[2-(2-aminophenyl)ethyl]benzenecarboperoxoate?
tert-butyl 4-[2-(2-aminophenyl)ethyl]benzenecarboperoxoate has a molecular weight of 313.40 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(2-aminophenyl)ethyl]benzenecarboperoxoate is sourced from PubChem (CID 174628036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).