2-[3-amino-2-(aminomethyl)-4-(2-hydroxy-5-methylphenyl)buta-1,3-dienyl]-4-methylphenol

C19H22N2O2 — CID 173446402

IUPAC2-[3-amino-2-(aminomethyl)-4-(2-hydroxy-5-methylphenyl)buta-1,3-dienyl]-4-methylphenol
SMILESCc1ccc(O)c(C=C(N)C(=Cc2cc(C)ccc2O)CN)c1
InChIInChI=1S/C19H22N2O2/c1-12-3-5-18(22)14(7-12)9-16(11-20)17(21)10-15-8-13(2)4-6-19(15)23/h3-10,22-23H,11,20-21H2,1-2H3
InChIKeyRVUQZHQWUAYSCS-UHFFFAOYSA-N
MW310.40 g/mol
LogP3.06
Rot. Bonds4

About 2-[3-amino-2-(aminomethyl)-4-(2-hydroxy-5-methylphenyl)buta-1,3-dienyl]-4-methylphenol

2-[3-amino-2-(aminomethyl)-4-(2-hydroxy-5-methylphenyl)buta-1,3-dienyl]-4-methylphenol (PubChem CID 173446402) has the molecular formula C19H22N2O2 and a molecular weight of 310.40 g/mol. Its IUPAC name is 2-[3-amino-2-(aminomethyl)-4-(2-hydroxy-5-methylphenyl)buta-1,3-dienyl]-4-methylphenol.

Molecular Properties

Compound Name2-[3-amino-2-(aminomethyl)-4-(2-hydroxy-5-methylphenyl)buta-1,3-dienyl]-4-methylphenol
PubChem CID173446402
Molecular FormulaC19H22N2O2
Molecular Weight310.40 g/mol
Exact Mass310.17
IUPAC Name2-[3-amino-2-(aminomethyl)-4-(2-hydroxy-5-methylphenyl)buta-1,3-dienyl]-4-methylphenol
SMILESCc1ccc(O)c(C=C(N)C(=Cc2cc(C)ccc2O)CN)c1
InChIInChI=1S/C19H22N2O2/c1-12-3-5-18(22)14(7-12)9-16(11-20)17(21)10-15-8-13(2)4-6-19(15)23/h3-10,22-23H,11,20-21H2,1-2H3
InChIKeyRVUQZHQWUAYSCS-UHFFFAOYSA-N
XLogP3.06
TPSA92.50 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 53.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[3-amino-2-(aminomethyl)-4-(2-hydroxy-5-methylphenyl)buta-1,3-dienyl]-4-methylphenol 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 2-[3-amino-2-(aminomethyl)-4-(2-hydroxy-5-methylphenyl)buta-1,3-dienyl]-4-methylphenol?
The IUPAC name of 2-[3-amino-2-(aminomethyl)-4-(2-hydroxy-5-methylphenyl)buta-1,3-dienyl]-4-methylphenol (CID 173446402) is 2-[3-amino-2-(aminomethyl)-4-(2-hydroxy-5-methylphenyl)buta-1,3-dienyl]-4-methylphenol.
What is the SMILES notation for 2-[3-amino-2-(aminomethyl)-4-(2-hydroxy-5-methylphenyl)buta-1,3-dienyl]-4-methylphenol?
The canonical SMILES for 2-[3-amino-2-(aminomethyl)-4-(2-hydroxy-5-methylphenyl)buta-1,3-dienyl]-4-methylphenol is Cc1ccc(O)c(C=C(N)C(=Cc2cc(C)ccc2O)CN)c1.
What is the InChIKey of 2-[3-amino-2-(aminomethyl)-4-(2-hydroxy-5-methylphenyl)buta-1,3-dienyl]-4-methylphenol?
The InChIKey is RVUQZHQWUAYSCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O2/c1-12-3-5-18(22)14(7-12)9-16(11-20)17(21)10-15-8-13(2)4-6-19(15)23/h3-10,22-23H,11,20-21H2,1-2H3.
What are the key properties of 2-[3-amino-2-(aminomethyl)-4-(2-hydroxy-5-methylphenyl)buta-1,3-dienyl]-4-methylphenol?
2-[3-amino-2-(aminomethyl)-4-(2-hydroxy-5-methylphenyl)buta-1,3-dienyl]-4-methylphenol has a molecular weight of 310.40 g/mol, XLogP of 3.06, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-amino-2-(aminomethyl)-4-(2-hydroxy-5-methylphenyl)buta-1,3-dienyl]-4-methylphenol is sourced from PubChem (CID 173446402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).