1-[4-(aminomethyl)phenyl]-2-methyl-3-phenylpropane-1,3-dione

C17H17NO2 — CID 150157788

IUPAC1-[4-(aminomethyl)phenyl]-2-methyl-3-phenylpropane-1,3-dione
SMILESCC(C(=O)c1ccccc1)C(=O)c1ccc(CN)cc1
InChIInChI=1S/C17H17NO2/c1-12(16(19)14-5-3-2-4-6-14)17(20)15-9-7-13(11-18)8-10-15/h2-10,12H,11,18H2,1H3
InChIKeyFGPKWZMJIODRCC-UHFFFAOYSA-N
MW267.33 g/mol
LogP2.85
Rot. Bonds5

About 1-[4-(aminomethyl)phenyl]-2-methyl-3-phenylpropane-1,3-dione

1-[4-(aminomethyl)phenyl]-2-methyl-3-phenylpropane-1,3-dione (PubChem CID 150157788) has the molecular formula C17H17NO2 and a molecular weight of 267.33 g/mol. Its IUPAC name is 1-[4-(aminomethyl)phenyl]-2-methyl-3-phenylpropane-1,3-dione.

Molecular Properties

Compound Name1-[4-(aminomethyl)phenyl]-2-methyl-3-phenylpropane-1,3-dione
PubChem CID150157788
Molecular FormulaC17H17NO2
Molecular Weight267.33 g/mol
Exact Mass267.13
IUPAC Name1-[4-(aminomethyl)phenyl]-2-methyl-3-phenylpropane-1,3-dione
SMILESCC(C(=O)c1ccccc1)C(=O)c1ccc(CN)cc1
InChIInChI=1S/C17H17NO2/c1-12(16(19)14-5-3-2-4-6-14)17(20)15-9-7-13(11-18)8-10-15/h2-10,12H,11,18H2,1H3
InChIKeyFGPKWZMJIODRCC-UHFFFAOYSA-N
XLogP2.85
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(aminomethyl)phenyl]-2-methyl-3-phenylpropane-1,3-dione?
The IUPAC name of 1-[4-(aminomethyl)phenyl]-2-methyl-3-phenylpropane-1,3-dione (CID 150157788) is 1-[4-(aminomethyl)phenyl]-2-methyl-3-phenylpropane-1,3-dione.
What is the SMILES notation for 1-[4-(aminomethyl)phenyl]-2-methyl-3-phenylpropane-1,3-dione?
The canonical SMILES for 1-[4-(aminomethyl)phenyl]-2-methyl-3-phenylpropane-1,3-dione is CC(C(=O)c1ccccc1)C(=O)c1ccc(CN)cc1.
What is the InChIKey of 1-[4-(aminomethyl)phenyl]-2-methyl-3-phenylpropane-1,3-dione?
The InChIKey is FGPKWZMJIODRCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO2/c1-12(16(19)14-5-3-2-4-6-14)17(20)15-9-7-13(11-18)8-10-15/h2-10,12H,11,18H2,1H3.
What are the key properties of 1-[4-(aminomethyl)phenyl]-2-methyl-3-phenylpropane-1,3-dione?
1-[4-(aminomethyl)phenyl]-2-methyl-3-phenylpropane-1,3-dione has a molecular weight of 267.33 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(aminomethyl)phenyl]-2-methyl-3-phenylpropane-1,3-dione is sourced from PubChem (CID 150157788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).