cumene;N-phenylaniline

C21H23N — CID 22645781

IUPACcumene;N-phenylaniline
SMILESCC(C)c1ccccc1.c1ccc(Nc2ccccc2)cc1
InChIInChI=1S/C12H11N.C9H12/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-8(2)9-6-4-3-5-7-9/h1-10,13H;3-8H,1-2H3
InChIKeyCDWUWABZNKTLJY-UHFFFAOYSA-N
MW289.42 g/mol
LogP6.24
Rot. Bonds3

About cumene;N-phenylaniline

cumene;N-phenylaniline (PubChem CID 22645781) has the molecular formula C21H23N and a molecular weight of 289.42 g/mol. Its IUPAC name is cumene;N-phenylaniline.

Molecular Properties

Compound Namecumene;N-phenylaniline
PubChem CID22645781
Molecular FormulaC21H23N
Molecular Weight289.42 g/mol
Exact Mass289.18
IUPAC Namecumene;N-phenylaniline
SMILESCC(C)c1ccccc1.c1ccc(Nc2ccccc2)cc1
InChIInChI=1S/C12H11N.C9H12/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-8(2)9-6-4-3-5-7-9/h1-10,13H;3-8H,1-2H3
InChIKeyCDWUWABZNKTLJY-UHFFFAOYSA-N
XLogP6.24
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500289.42
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of cumene;N-phenylaniline?
The IUPAC name of cumene;N-phenylaniline (CID 22645781) is cumene;N-phenylaniline.
What is the SMILES notation for cumene;N-phenylaniline?
The canonical SMILES for cumene;N-phenylaniline is CC(C)c1ccccc1.c1ccc(Nc2ccccc2)cc1.
What is the InChIKey of cumene;N-phenylaniline?
The InChIKey is CDWUWABZNKTLJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N.C9H12/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-8(2)9-6-4-3-5-7-9/h1-10,13H;3-8H,1-2H3.
What are the key properties of cumene;N-phenylaniline?
cumene;N-phenylaniline has a molecular weight of 289.42 g/mol, XLogP of 6.24, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cumene;N-phenylaniline is sourced from PubChem (CID 22645781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).