2-[1-amino-2-(4-hydroperoxyphenyl)ethyl]-3,5-dimethoxyphenol

C16H19NO5 — CID 44582953

IUPAC2-[1-amino-2-(4-hydroperoxyphenyl)ethyl]-3,5-dimethoxyphenol
SMILESCOc1cc(O)c(C(N)Cc2ccc(OO)cc2)c(OC)c1
InChIInChI=1S/C16H19NO5/c1-20-12-8-14(18)16(15(9-12)21-2)13(17)7-10-3-5-11(22-19)6-4-10/h3-6,8-9,13,18-19H,7,17H2,1-2H3
InChIKeyNVWGFDIXOLKIPR-UHFFFAOYSA-N
MW305.33 g/mol
LogP2.50
Rot. Bonds6

About 2-[1-amino-2-(4-hydroperoxyphenyl)ethyl]-3,5-dimethoxyphenol

2-[1-amino-2-(4-hydroperoxyphenyl)ethyl]-3,5-dimethoxyphenol (PubChem CID 44582953) has the molecular formula C16H19NO5 and a molecular weight of 305.33 g/mol. Its IUPAC name is 2-[1-amino-2-(4-hydroperoxyphenyl)ethyl]-3,5-dimethoxyphenol.

Molecular Properties

Compound Name2-[1-amino-2-(4-hydroperoxyphenyl)ethyl]-3,5-dimethoxyphenol
PubChem CID44582953
Molecular FormulaC16H19NO5
Molecular Weight305.33 g/mol
Exact Mass305.13
IUPAC Name2-[1-amino-2-(4-hydroperoxyphenyl)ethyl]-3,5-dimethoxyphenol
SMILESCOc1cc(O)c(C(N)Cc2ccc(OO)cc2)c(OC)c1
InChIInChI=1S/C16H19NO5/c1-20-12-8-14(18)16(15(9-12)21-2)13(17)7-10-3-5-11(22-19)6-4-10/h3-6,8-9,13,18-19H,7,17H2,1-2H3
InChIKeyNVWGFDIXOLKIPR-UHFFFAOYSA-N
XLogP2.50
TPSA94.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-amino-2-(4-hydroperoxyphenyl)ethyl]-3,5-dimethoxyphenol?
The IUPAC name of 2-[1-amino-2-(4-hydroperoxyphenyl)ethyl]-3,5-dimethoxyphenol (CID 44582953) is 2-[1-amino-2-(4-hydroperoxyphenyl)ethyl]-3,5-dimethoxyphenol.
What is the SMILES notation for 2-[1-amino-2-(4-hydroperoxyphenyl)ethyl]-3,5-dimethoxyphenol?
The canonical SMILES for 2-[1-amino-2-(4-hydroperoxyphenyl)ethyl]-3,5-dimethoxyphenol is COc1cc(O)c(C(N)Cc2ccc(OO)cc2)c(OC)c1.
What is the InChIKey of 2-[1-amino-2-(4-hydroperoxyphenyl)ethyl]-3,5-dimethoxyphenol?
The InChIKey is NVWGFDIXOLKIPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO5/c1-20-12-8-14(18)16(15(9-12)21-2)13(17)7-10-3-5-11(22-19)6-4-10/h3-6,8-9,13,18-19H,7,17H2,1-2H3.
What are the key properties of 2-[1-amino-2-(4-hydroperoxyphenyl)ethyl]-3,5-dimethoxyphenol?
2-[1-amino-2-(4-hydroperoxyphenyl)ethyl]-3,5-dimethoxyphenol has a molecular weight of 305.33 g/mol, XLogP of 2.50, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-amino-2-(4-hydroperoxyphenyl)ethyl]-3,5-dimethoxyphenol is sourced from PubChem (CID 44582953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).