4-(2-aminoethyl)-2-(aminomethyl)phenol

C9H14N2O — CID 105433039

IUPAC4-(2-aminoethyl)-2-(aminomethyl)phenol
SMILESNCCc1ccc(O)c(CN)c1
InChIInChI=1S/C9H14N2O/c10-4-3-7-1-2-9(12)8(5-7)6-11/h1-2,5,12H,3-4,6,10-11H2
InChIKeyAPTWMMMMNQZTGT-UHFFFAOYSA-N
MW166.22 g/mol
LogP0.35
Rot. Bonds3

About 4-(2-aminoethyl)-2-(aminomethyl)phenol

4-(2-aminoethyl)-2-(aminomethyl)phenol (PubChem CID 105433039) has the molecular formula C9H14N2O and a molecular weight of 166.22 g/mol. Its IUPAC name is 4-(2-aminoethyl)-2-(aminomethyl)phenol.

Molecular Properties

Compound Name4-(2-aminoethyl)-2-(aminomethyl)phenol
PubChem CID105433039
Molecular FormulaC9H14N2O
Molecular Weight166.22 g/mol
Exact Mass166.11
IUPAC Name4-(2-aminoethyl)-2-(aminomethyl)phenol
SMILESNCCc1ccc(O)c(CN)c1
InChIInChI=1S/C9H14N2O/c10-4-3-7-1-2-9(12)8(5-7)6-11/h1-2,5,12H,3-4,6,10-11H2
InChIKeyAPTWMMMMNQZTGT-UHFFFAOYSA-N
XLogP0.35
TPSA72.27 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 50.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-(2-aminoethyl)-2-(aminomethyl)phenol?
The IUPAC name of 4-(2-aminoethyl)-2-(aminomethyl)phenol (CID 105433039) is 4-(2-aminoethyl)-2-(aminomethyl)phenol.
What is the SMILES notation for 4-(2-aminoethyl)-2-(aminomethyl)phenol?
The canonical SMILES for 4-(2-aminoethyl)-2-(aminomethyl)phenol is NCCc1ccc(O)c(CN)c1.
What is the InChIKey of 4-(2-aminoethyl)-2-(aminomethyl)phenol?
The InChIKey is APTWMMMMNQZTGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O/c10-4-3-7-1-2-9(12)8(5-7)6-11/h1-2,5,12H,3-4,6,10-11H2.
What are the key properties of 4-(2-aminoethyl)-2-(aminomethyl)phenol?
4-(2-aminoethyl)-2-(aminomethyl)phenol has a molecular weight of 166.22 g/mol, XLogP of 0.35, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethyl)-2-(aminomethyl)phenol is sourced from PubChem (CID 105433039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).