2-(1-aminoethyl)-4-(2,2-dimethylpropyl)phenol

C13H21NO — CID 117296793

IUPAC2-(1-aminoethyl)-4-(2,2-dimethylpropyl)phenol
SMILESCC(N)c1cc(CC(C)(C)C)ccc1O
InChIInChI=1S/C13H21NO/c1-9(14)11-7-10(5-6-12(11)15)8-13(2,3)4/h5-7,9,15H,8,14H2,1-4H3
InChIKeyOWCGLKDEPLDOLL-UHFFFAOYSA-N
MW207.32 g/mol
LogP3.00
Rot. Bonds2

About 2-(1-aminoethyl)-4-(2,2-dimethylpropyl)phenol

2-(1-aminoethyl)-4-(2,2-dimethylpropyl)phenol (PubChem CID 117296793) has the molecular formula C13H21NO and a molecular weight of 207.32 g/mol. Its IUPAC name is 2-(1-aminoethyl)-4-(2,2-dimethylpropyl)phenol.

Molecular Properties

Compound Name2-(1-aminoethyl)-4-(2,2-dimethylpropyl)phenol
PubChem CID117296793
Molecular FormulaC13H21NO
Molecular Weight207.32 g/mol
Exact Mass207.16
IUPAC Name2-(1-aminoethyl)-4-(2,2-dimethylpropyl)phenol
SMILESCC(N)c1cc(CC(C)(C)C)ccc1O
InChIInChI=1S/C13H21NO/c1-9(14)11-7-10(5-6-12(11)15)8-13(2,3)4/h5-7,9,15H,8,14H2,1-4H3
InChIKeyOWCGLKDEPLDOLL-UHFFFAOYSA-N
XLogP3.00
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 2-(1-aminoethyl)-4-(2,2-dimethylpropyl)phenol?
The IUPAC name of 2-(1-aminoethyl)-4-(2,2-dimethylpropyl)phenol (CID 117296793) is 2-(1-aminoethyl)-4-(2,2-dimethylpropyl)phenol.
What is the SMILES notation for 2-(1-aminoethyl)-4-(2,2-dimethylpropyl)phenol?
The canonical SMILES for 2-(1-aminoethyl)-4-(2,2-dimethylpropyl)phenol is CC(N)c1cc(CC(C)(C)C)ccc1O.
What is the InChIKey of 2-(1-aminoethyl)-4-(2,2-dimethylpropyl)phenol?
The InChIKey is OWCGLKDEPLDOLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO/c1-9(14)11-7-10(5-6-12(11)15)8-13(2,3)4/h5-7,9,15H,8,14H2,1-4H3.
What are the key properties of 2-(1-aminoethyl)-4-(2,2-dimethylpropyl)phenol?
2-(1-aminoethyl)-4-(2,2-dimethylpropyl)phenol has a molecular weight of 207.32 g/mol, XLogP of 3.00, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-aminoethyl)-4-(2,2-dimethylpropyl)phenol is sourced from PubChem (CID 117296793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).