2-methylpropanal;phenylmethanamine

C11H17NO — CID 145350401

IUPAC2-methylpropanal;phenylmethanamine
SMILESCC(C)C=O.NCc1ccccc1
InChIInChI=1S/C7H9N.C4H8O/c8-6-7-4-2-1-3-5-7;1-4(2)3-5/h1-5H,6,8H2;3-4H,1-2H3
InChIKeyQMZXVYOZUJILAZ-UHFFFAOYSA-N
MW179.26 g/mol
LogP1.99
Rot. Bonds2

About 2-methylpropanal;phenylmethanamine

2-methylpropanal;phenylmethanamine (PubChem CID 145350401) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is 2-methylpropanal;phenylmethanamine.

Molecular Properties

Compound Name2-methylpropanal;phenylmethanamine
PubChem CID145350401
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Name2-methylpropanal;phenylmethanamine
SMILESCC(C)C=O.NCc1ccccc1
InChIInChI=1S/C7H9N.C4H8O/c8-6-7-4-2-1-3-5-7;1-4(2)3-5/h1-5H,6,8H2;3-4H,1-2H3
InChIKeyQMZXVYOZUJILAZ-UHFFFAOYSA-N
XLogP1.99
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

phenylmethanamine
CID 19864074
ethane;phenylmethanamine;vanadium
CID 158602574
phenylmethanamine;trihydrobromide
CID 175177372
phenylmethanamine;dodecahydrobromide
CID 175510511
phenylmethanamine;titanium(2+)
CID 21287655
sodium phenylmethanamine
CID 172793696
2,2-dimethylpropane;phenylmethanamine
CID 158787980
carbon dioxide;phenylmethanamine
CID 123245363
CID 174688914
CID 174688914
phenylmethanamine;tetramethylazanium;hydroxide
CID 174471017
difluoromethane;phenylmethanamine
CID 156875485
oxygen(2-);phenylmethanamine;vanadium;hydroxide
CID 11715324

Frequently Asked Questions

What is the IUPAC name of 2-methylpropanal;phenylmethanamine?
The IUPAC name of 2-methylpropanal;phenylmethanamine (CID 145350401) is 2-methylpropanal;phenylmethanamine.
What is the SMILES notation for 2-methylpropanal;phenylmethanamine?
The canonical SMILES for 2-methylpropanal;phenylmethanamine is CC(C)C=O.NCc1ccccc1.
What is the InChIKey of 2-methylpropanal;phenylmethanamine?
The InChIKey is QMZXVYOZUJILAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N.C4H8O/c8-6-7-4-2-1-3-5-7;1-4(2)3-5/h1-5H,6,8H2;3-4H,1-2H3.
What are the key properties of 2-methylpropanal;phenylmethanamine?
2-methylpropanal;phenylmethanamine has a molecular weight of 179.26 g/mol, XLogP of 1.99, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropanal;phenylmethanamine is sourced from PubChem (CID 145350401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).