2-amino-6-(4-methylphenyl)phenol;3,4,5-trimethoxy-N-methylaniline

C23H28N2O4 — CID 143641423

IUPAC2-amino-6-(4-methylphenyl)phenol;3,4,5-trimethoxy-N-methylaniline
SMILESCNc1cc(OC)c(OC)c(OC)c1.Cc1ccc(-c2cccc(N)c2O)cc1
InChIInChI=1S/C13H13NO.C10H15NO3/c1-9-5-7-10(8-6-9)11-3-2-4-12(14)13(11)15;1-11-7-5-8(12-2)10(14-4)9(6-7)13-3/h2-8,15H,14H2,1H3;5-6,11H,1-4H3
InChIKeyBGDZWKKGELARGB-UHFFFAOYSA-N
MW396.49 g/mol
LogP4.70
Rot. Bonds5

About 2-amino-6-(4-methylphenyl)phenol;3,4,5-trimethoxy-N-methylaniline

2-amino-6-(4-methylphenyl)phenol;3,4,5-trimethoxy-N-methylaniline (PubChem CID 143641423) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is 2-amino-6-(4-methylphenyl)phenol;3,4,5-trimethoxy-N-methylaniline.

Molecular Properties

Compound Name2-amino-6-(4-methylphenyl)phenol;3,4,5-trimethoxy-N-methylaniline
PubChem CID143641423
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Name2-amino-6-(4-methylphenyl)phenol;3,4,5-trimethoxy-N-methylaniline
SMILESCNc1cc(OC)c(OC)c(OC)c1.Cc1ccc(-c2cccc(N)c2O)cc1
InChIInChI=1S/C13H13NO.C10H15NO3/c1-9-5-7-10(8-6-9)11-3-2-4-12(14)13(11)15;1-11-7-5-8(12-2)10(14-4)9(6-7)13-3/h2-8,15H,14H2,1H3;5-6,11H,1-4H3
InChIKeyBGDZWKKGELARGB-UHFFFAOYSA-N
XLogP4.70
TPSA85.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-(4-methylphenyl)phenol;3,4,5-trimethoxy-N-methylaniline?
The IUPAC name of 2-amino-6-(4-methylphenyl)phenol;3,4,5-trimethoxy-N-methylaniline (CID 143641423) is 2-amino-6-(4-methylphenyl)phenol;3,4,5-trimethoxy-N-methylaniline.
What is the SMILES notation for 2-amino-6-(4-methylphenyl)phenol;3,4,5-trimethoxy-N-methylaniline?
The canonical SMILES for 2-amino-6-(4-methylphenyl)phenol;3,4,5-trimethoxy-N-methylaniline is CNc1cc(OC)c(OC)c(OC)c1.Cc1ccc(-c2cccc(N)c2O)cc1.
What is the InChIKey of 2-amino-6-(4-methylphenyl)phenol;3,4,5-trimethoxy-N-methylaniline?
The InChIKey is BGDZWKKGELARGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO.C10H15NO3/c1-9-5-7-10(8-6-9)11-3-2-4-12(14)13(11)15;1-11-7-5-8(12-2)10(14-4)9(6-7)13-3/h2-8,15H,14H2,1H3;5-6,11H,1-4H3.
What are the key properties of 2-amino-6-(4-methylphenyl)phenol;3,4,5-trimethoxy-N-methylaniline?
2-amino-6-(4-methylphenyl)phenol;3,4,5-trimethoxy-N-methylaniline has a molecular weight of 396.49 g/mol, XLogP of 4.70, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-(4-methylphenyl)phenol;3,4,5-trimethoxy-N-methylaniline is sourced from PubChem (CID 143641423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).