2-(2,5-dimethylcyclopenta-1,4-dien-1-yl)aniline

C13H15N — CID 66593869

IUPAC2-(2,5-dimethylcyclopenta-1,4-dien-1-yl)aniline
SMILESCC1=CCC(C)=C1c1ccccc1N
InChIInChI=1S/C13H15N/c1-9-7-8-10(2)13(9)11-5-3-4-6-12(11)14/h3-7H,8,14H2,1-2H3
InChIKeyVEMHYRVMGSKMDS-UHFFFAOYSA-N
MW185.27 g/mol
LogP3.39
Rot. Bonds1

About 2-(2,5-dimethylcyclopenta-1,4-dien-1-yl)aniline

2-(2,5-dimethylcyclopenta-1,4-dien-1-yl)aniline (PubChem CID 66593869) has the molecular formula C13H15N and a molecular weight of 185.27 g/mol. Its IUPAC name is 2-(2,5-dimethylcyclopenta-1,4-dien-1-yl)aniline.

Molecular Properties

Compound Name2-(2,5-dimethylcyclopenta-1,4-dien-1-yl)aniline
PubChem CID66593869
Molecular FormulaC13H15N
Molecular Weight185.27 g/mol
Exact Mass185.12
IUPAC Name2-(2,5-dimethylcyclopenta-1,4-dien-1-yl)aniline
SMILESCC1=CCC(C)=C1c1ccccc1N
InChIInChI=1S/C13H15N/c1-9-7-8-10(2)13(9)11-5-3-4-6-12(11)14/h3-7H,8,14H2,1-2H3
InChIKeyVEMHYRVMGSKMDS-UHFFFAOYSA-N
XLogP3.39
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.27
LogP ≤ 53.39
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-(2,5-dimethylcyclopenta-1,4-dien-1-yl)aniline?
The IUPAC name of 2-(2,5-dimethylcyclopenta-1,4-dien-1-yl)aniline (CID 66593869) is 2-(2,5-dimethylcyclopenta-1,4-dien-1-yl)aniline.
What is the SMILES notation for 2-(2,5-dimethylcyclopenta-1,4-dien-1-yl)aniline?
The canonical SMILES for 2-(2,5-dimethylcyclopenta-1,4-dien-1-yl)aniline is CC1=CCC(C)=C1c1ccccc1N.
What is the InChIKey of 2-(2,5-dimethylcyclopenta-1,4-dien-1-yl)aniline?
The InChIKey is VEMHYRVMGSKMDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N/c1-9-7-8-10(2)13(9)11-5-3-4-6-12(11)14/h3-7H,8,14H2,1-2H3.
What are the key properties of 2-(2,5-dimethylcyclopenta-1,4-dien-1-yl)aniline?
2-(2,5-dimethylcyclopenta-1,4-dien-1-yl)aniline has a molecular weight of 185.27 g/mol, XLogP of 3.39, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylcyclopenta-1,4-dien-1-yl)aniline is sourced from PubChem (CID 66593869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).