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

C16H20ClNO — CID 45264164

IUPAC2-(aminomethyl)-4-(2-phenylpropan-2-yl)phenol;hydrochloride
SMILESCC(C)(c1ccccc1)c1ccc(O)c(CN)c1.Cl
InChIInChI=1S/C16H19NO.ClH/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;1H
InChIKeyGQGAJWIYBJFODS-UHFFFAOYSA-N
MW277.80 g/mol
LogP3.60
Rot. Bonds3

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

2-(aminomethyl)-4-(2-phenylpropan-2-yl)phenol;hydrochloride (PubChem CID 45264164) has the molecular formula C16H20ClNO and a molecular weight of 277.80 g/mol. Its IUPAC name is 2-(aminomethyl)-4-(2-phenylpropan-2-yl)phenol;hydrochloride.

Molecular Properties

Compound Name2-(aminomethyl)-4-(2-phenylpropan-2-yl)phenol;hydrochloride
PubChem CID45264164
Molecular FormulaC16H20ClNO
Molecular Weight277.80 g/mol
Exact Mass277.12
IUPAC Name2-(aminomethyl)-4-(2-phenylpropan-2-yl)phenol;hydrochloride
SMILESCC(C)(c1ccccc1)c1ccc(O)c(CN)c1.Cl
InChIInChI=1S/C16H19NO.ClH/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;1H
InChIKeyGQGAJWIYBJFODS-UHFFFAOYSA-N
XLogP3.60
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.80
LogP ≤ 53.60
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;hydrochloride?
The IUPAC name of 2-(aminomethyl)-4-(2-phenylpropan-2-yl)phenol;hydrochloride (CID 45264164) is 2-(aminomethyl)-4-(2-phenylpropan-2-yl)phenol;hydrochloride.
What is the SMILES notation for 2-(aminomethyl)-4-(2-phenylpropan-2-yl)phenol;hydrochloride?
The canonical SMILES for 2-(aminomethyl)-4-(2-phenylpropan-2-yl)phenol;hydrochloride is CC(C)(c1ccccc1)c1ccc(O)c(CN)c1.Cl.
What is the InChIKey of 2-(aminomethyl)-4-(2-phenylpropan-2-yl)phenol;hydrochloride?
The InChIKey is GQGAJWIYBJFODS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO.ClH/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;1H.
What are the key properties of 2-(aminomethyl)-4-(2-phenylpropan-2-yl)phenol;hydrochloride?
2-(aminomethyl)-4-(2-phenylpropan-2-yl)phenol;hydrochloride has a molecular weight of 277.80 g/mol, XLogP of 3.60, 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;hydrochloride is sourced from PubChem (CID 45264164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).