2-methyl-4-phenyl-3-(1-phenylethyl)aniline

C21H21N — CID 155254910

IUPAC2-methyl-4-phenyl-3-(1-phenylethyl)aniline
SMILESCc1c(N)ccc(-c2ccccc2)c1C(C)c1ccccc1
InChIInChI=1S/C21H21N/c1-15(17-9-5-3-6-10-17)21-16(2)20(22)14-13-19(21)18-11-7-4-8-12-18/h3-15H,22H2,1-2H3
InChIKeyPDLDDXCQFJIOPD-UHFFFAOYSA-N
MW287.41 g/mol
LogP5.40
Rot. Bonds3

About 2-methyl-4-phenyl-3-(1-phenylethyl)aniline

2-methyl-4-phenyl-3-(1-phenylethyl)aniline (PubChem CID 155254910) has the molecular formula C21H21N and a molecular weight of 287.41 g/mol. Its IUPAC name is 2-methyl-4-phenyl-3-(1-phenylethyl)aniline.

Molecular Properties

Compound Name2-methyl-4-phenyl-3-(1-phenylethyl)aniline
PubChem CID155254910
Molecular FormulaC21H21N
Molecular Weight287.41 g/mol
Exact Mass287.17
IUPAC Name2-methyl-4-phenyl-3-(1-phenylethyl)aniline
SMILESCc1c(N)ccc(-c2ccccc2)c1C(C)c1ccccc1
InChIInChI=1S/C21H21N/c1-15(17-9-5-3-6-10-17)21-16(2)20(22)14-13-19(21)18-11-7-4-8-12-18/h3-15H,22H2,1-2H3
InChIKeyPDLDDXCQFJIOPD-UHFFFAOYSA-N
XLogP5.40
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500287.41
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-phenyl-3-(1-phenylethyl)aniline?
The IUPAC name of 2-methyl-4-phenyl-3-(1-phenylethyl)aniline (CID 155254910) is 2-methyl-4-phenyl-3-(1-phenylethyl)aniline.
What is the SMILES notation for 2-methyl-4-phenyl-3-(1-phenylethyl)aniline?
The canonical SMILES for 2-methyl-4-phenyl-3-(1-phenylethyl)aniline is Cc1c(N)ccc(-c2ccccc2)c1C(C)c1ccccc1.
What is the InChIKey of 2-methyl-4-phenyl-3-(1-phenylethyl)aniline?
The InChIKey is PDLDDXCQFJIOPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N/c1-15(17-9-5-3-6-10-17)21-16(2)20(22)14-13-19(21)18-11-7-4-8-12-18/h3-15H,22H2,1-2H3.
What are the key properties of 2-methyl-4-phenyl-3-(1-phenylethyl)aniline?
2-methyl-4-phenyl-3-(1-phenylethyl)aniline has a molecular weight of 287.41 g/mol, XLogP of 5.40, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-phenyl-3-(1-phenylethyl)aniline is sourced from PubChem (CID 155254910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).