4-[2-(4-methylcyclohexa-1,5-dien-1-yl)ethynyl]aniline

C15H15N — CID 67967869

IUPAC4-[2-(4-methylcyclohexa-1,5-dien-1-yl)ethynyl]aniline
SMILESCC1C=CC(C#Cc2ccc(N)cc2)=CC1
InChIInChI=1S/C15H15N/c1-12-2-4-13(5-3-12)6-7-14-8-10-15(16)11-9-14/h2,4-5,8-12H,3,16H2,1H3
InChIKeyATUJMRKNVFQOAB-UHFFFAOYSA-N
MW209.29 g/mol
LogP3.14
Rot. Bonds

About 4-[2-(4-methylcyclohexa-1,5-dien-1-yl)ethynyl]aniline

4-[2-(4-methylcyclohexa-1,5-dien-1-yl)ethynyl]aniline (PubChem CID 67967869) has the molecular formula C15H15N and a molecular weight of 209.29 g/mol. Its IUPAC name is 4-[2-(4-methylcyclohexa-1,5-dien-1-yl)ethynyl]aniline.

Molecular Properties

Compound Name4-[2-(4-methylcyclohexa-1,5-dien-1-yl)ethynyl]aniline
PubChem CID67967869
Molecular FormulaC15H15N
Molecular Weight209.29 g/mol
Exact Mass209.12
IUPAC Name4-[2-(4-methylcyclohexa-1,5-dien-1-yl)ethynyl]aniline
SMILESCC1C=CC(C#Cc2ccc(N)cc2)=CC1
InChIInChI=1S/C15H15N/c1-12-2-4-13(5-3-12)6-7-14-8-10-15(16)11-9-14/h2,4-5,8-12H,3,16H2,1H3
InChIKeyATUJMRKNVFQOAB-UHFFFAOYSA-N
XLogP3.14
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-methylcyclohexa-1,5-dien-1-yl)ethynyl]aniline?
The IUPAC name of 4-[2-(4-methylcyclohexa-1,5-dien-1-yl)ethynyl]aniline (CID 67967869) is 4-[2-(4-methylcyclohexa-1,5-dien-1-yl)ethynyl]aniline.
What is the SMILES notation for 4-[2-(4-methylcyclohexa-1,5-dien-1-yl)ethynyl]aniline?
The canonical SMILES for 4-[2-(4-methylcyclohexa-1,5-dien-1-yl)ethynyl]aniline is CC1C=CC(C#Cc2ccc(N)cc2)=CC1.
What is the InChIKey of 4-[2-(4-methylcyclohexa-1,5-dien-1-yl)ethynyl]aniline?
The InChIKey is ATUJMRKNVFQOAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N/c1-12-2-4-13(5-3-12)6-7-14-8-10-15(16)11-9-14/h2,4-5,8-12H,3,16H2,1H3.
What are the key properties of 4-[2-(4-methylcyclohexa-1,5-dien-1-yl)ethynyl]aniline?
4-[2-(4-methylcyclohexa-1,5-dien-1-yl)ethynyl]aniline has a molecular weight of 209.29 g/mol, XLogP of 3.14, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-methylcyclohexa-1,5-dien-1-yl)ethynyl]aniline is sourced from PubChem (CID 67967869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).