2-(aminomethyl)-4-(2-phenylpropan-2-yl)phenol

C16H19NO — CID 12652121

IUPAC2-(aminomethyl)-4-(2-phenylpropan-2-yl)phenol
SMILESCC(C)(c1ccccc1)c1ccc(O)c(CN)c1
InChIInChI=1S/C16H19NO/c1-16(2,13-6-4-3-5-7-13)14-8-9-15(18)12(10-14)11-17/h3-10,18H,11,17H2,1-2H3
InChIKeyIHIRUWLRCBFPSD-UHFFFAOYSA-N
MW241.33 g/mol
LogP3.18
Rot. Bonds3

About 2-(aminomethyl)-4-(2-phenylpropan-2-yl)phenol

2-(aminomethyl)-4-(2-phenylpropan-2-yl)phenol (PubChem CID 12652121) has the molecular formula C16H19NO and a molecular weight of 241.33 g/mol. Its IUPAC name is 2-(aminomethyl)-4-(2-phenylpropan-2-yl)phenol.

Molecular Properties

Compound Name2-(aminomethyl)-4-(2-phenylpropan-2-yl)phenol
PubChem CID12652121
Molecular FormulaC16H19NO
Molecular Weight241.33 g/mol
Exact Mass241.15
IUPAC Name2-(aminomethyl)-4-(2-phenylpropan-2-yl)phenol
SMILESCC(C)(c1ccccc1)c1ccc(O)c(CN)c1
InChIInChI=1S/C16H19NO/c1-16(2,13-6-4-3-5-7-13)14-8-9-15(18)12(10-14)11-17/h3-10,18H,11,17H2,1-2H3
InChIKeyIHIRUWLRCBFPSD-UHFFFAOYSA-N
XLogP3.18
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 53.18
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-(aminomethyl)-4-(2-phenylpropan-2-yl)phenol?
The IUPAC name of 2-(aminomethyl)-4-(2-phenylpropan-2-yl)phenol (CID 12652121) is 2-(aminomethyl)-4-(2-phenylpropan-2-yl)phenol.
What is the SMILES notation for 2-(aminomethyl)-4-(2-phenylpropan-2-yl)phenol?
The canonical SMILES for 2-(aminomethyl)-4-(2-phenylpropan-2-yl)phenol is CC(C)(c1ccccc1)c1ccc(O)c(CN)c1.
What is the InChIKey of 2-(aminomethyl)-4-(2-phenylpropan-2-yl)phenol?
The InChIKey is IHIRUWLRCBFPSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO/c1-16(2,13-6-4-3-5-7-13)14-8-9-15(18)12(10-14)11-17/h3-10,18H,11,17H2,1-2H3.
What are the key properties of 2-(aminomethyl)-4-(2-phenylpropan-2-yl)phenol?
2-(aminomethyl)-4-(2-phenylpropan-2-yl)phenol has a molecular weight of 241.33 g/mol, XLogP of 3.18, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-4-(2-phenylpropan-2-yl)phenol is sourced from PubChem (CID 12652121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).