3-(4,4-dimethylcyclohexa-1,5-dien-1-yl)aniline

C14H17N — CID 131995524

IUPAC3-(4,4-dimethylcyclohexa-1,5-dien-1-yl)aniline
SMILESCC1(C)C=CC(c2cccc(N)c2)=CC1
InChIInChI=1S/C14H17N/c1-14(2)8-6-11(7-9-14)12-4-3-5-13(15)10-12/h3-8,10H,9,15H2,1-2H3
InChIKeyFAQJUFGKOJDRDH-UHFFFAOYSA-N
MW199.30 g/mol
LogP3.64
Rot. Bonds1

About 3-(4,4-dimethylcyclohexa-1,5-dien-1-yl)aniline

3-(4,4-dimethylcyclohexa-1,5-dien-1-yl)aniline (PubChem CID 131995524) has the molecular formula C14H17N and a molecular weight of 199.30 g/mol. Its IUPAC name is 3-(4,4-dimethylcyclohexa-1,5-dien-1-yl)aniline.

Molecular Properties

Compound Name3-(4,4-dimethylcyclohexa-1,5-dien-1-yl)aniline
PubChem CID131995524
Molecular FormulaC14H17N
Molecular Weight199.30 g/mol
Exact Mass199.14
IUPAC Name3-(4,4-dimethylcyclohexa-1,5-dien-1-yl)aniline
SMILESCC1(C)C=CC(c2cccc(N)c2)=CC1
InChIInChI=1S/C14H17N/c1-14(2)8-6-11(7-9-14)12-4-3-5-13(15)10-12/h3-8,10H,9,15H2,1-2H3
InChIKeyFAQJUFGKOJDRDH-UHFFFAOYSA-N
XLogP3.64
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.30
LogP ≤ 53.64
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 3-(4,4-dimethylcyclohexa-1,5-dien-1-yl)aniline?
The IUPAC name of 3-(4,4-dimethylcyclohexa-1,5-dien-1-yl)aniline (CID 131995524) is 3-(4,4-dimethylcyclohexa-1,5-dien-1-yl)aniline.
What is the SMILES notation for 3-(4,4-dimethylcyclohexa-1,5-dien-1-yl)aniline?
The canonical SMILES for 3-(4,4-dimethylcyclohexa-1,5-dien-1-yl)aniline is CC1(C)C=CC(c2cccc(N)c2)=CC1.
What is the InChIKey of 3-(4,4-dimethylcyclohexa-1,5-dien-1-yl)aniline?
The InChIKey is FAQJUFGKOJDRDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N/c1-14(2)8-6-11(7-9-14)12-4-3-5-13(15)10-12/h3-8,10H,9,15H2,1-2H3.
What are the key properties of 3-(4,4-dimethylcyclohexa-1,5-dien-1-yl)aniline?
3-(4,4-dimethylcyclohexa-1,5-dien-1-yl)aniline has a molecular weight of 199.30 g/mol, XLogP of 3.64, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4-dimethylcyclohexa-1,5-dien-1-yl)aniline is sourced from PubChem (CID 131995524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).