4-[1-amino-2-(4-methoxyphenyl)ethyl]benzene-1,3-diol

C15H17NO3 — CID 42631727

IUPAC4-[1-amino-2-(4-methoxyphenyl)ethyl]benzene-1,3-diol
SMILESCOc1ccc(CC(N)c2ccc(O)cc2O)cc1
InChIInChI=1S/C15H17NO3/c1-19-12-5-2-10(3-6-12)8-14(16)13-7-4-11(17)9-15(13)18/h2-7,9,14,17-18H,8,16H2,1H3
InChIKeyKCNPJAMCEYNYRS-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.35
Rot. Bonds4

About 4-[1-amino-2-(4-methoxyphenyl)ethyl]benzene-1,3-diol

4-[1-amino-2-(4-methoxyphenyl)ethyl]benzene-1,3-diol (PubChem CID 42631727) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is 4-[1-amino-2-(4-methoxyphenyl)ethyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[1-amino-2-(4-methoxyphenyl)ethyl]benzene-1,3-diol
PubChem CID42631727
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Name4-[1-amino-2-(4-methoxyphenyl)ethyl]benzene-1,3-diol
SMILESCOc1ccc(CC(N)c2ccc(O)cc2O)cc1
InChIInChI=1S/C15H17NO3/c1-19-12-5-2-10(3-6-12)8-14(16)13-7-4-11(17)9-15(13)18/h2-7,9,14,17-18H,8,16H2,1H3
InChIKeyKCNPJAMCEYNYRS-UHFFFAOYSA-N
XLogP2.35
TPSA75.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-amino-2-(4-methoxyphenyl)ethyl]benzene-1,3-diol?
The IUPAC name of 4-[1-amino-2-(4-methoxyphenyl)ethyl]benzene-1,3-diol (CID 42631727) is 4-[1-amino-2-(4-methoxyphenyl)ethyl]benzene-1,3-diol.
What is the SMILES notation for 4-[1-amino-2-(4-methoxyphenyl)ethyl]benzene-1,3-diol?
The canonical SMILES for 4-[1-amino-2-(4-methoxyphenyl)ethyl]benzene-1,3-diol is COc1ccc(CC(N)c2ccc(O)cc2O)cc1.
What is the InChIKey of 4-[1-amino-2-(4-methoxyphenyl)ethyl]benzene-1,3-diol?
The InChIKey is KCNPJAMCEYNYRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c1-19-12-5-2-10(3-6-12)8-14(16)13-7-4-11(17)9-15(13)18/h2-7,9,14,17-18H,8,16H2,1H3.
What are the key properties of 4-[1-amino-2-(4-methoxyphenyl)ethyl]benzene-1,3-diol?
4-[1-amino-2-(4-methoxyphenyl)ethyl]benzene-1,3-diol has a molecular weight of 259.31 g/mol, XLogP of 2.35, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-amino-2-(4-methoxyphenyl)ethyl]benzene-1,3-diol is sourced from PubChem (CID 42631727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).