3-cyclohexa-1,3-dien-1-yl-2-methylaniline

C13H15N — CID 166812427

IUPAC3-cyclohexa-1,3-dien-1-yl-2-methylaniline
SMILESCc1c(N)cccc1C1=CC=CCC1
InChIInChI=1S/C13H15N/c1-10-12(8-5-9-13(10)14)11-6-3-2-4-7-11/h2-3,5-6,8-9H,4,7,14H2,1H3
InChIKeyANOSDDZKZSAZJW-UHFFFAOYSA-N
MW185.27 g/mol
LogP3.31
Rot. Bonds1

About 3-cyclohexa-1,3-dien-1-yl-2-methylaniline

3-cyclohexa-1,3-dien-1-yl-2-methylaniline (PubChem CID 166812427) has the molecular formula C13H15N and a molecular weight of 185.27 g/mol. Its IUPAC name is 3-cyclohexa-1,3-dien-1-yl-2-methylaniline.

Molecular Properties

Compound Name3-cyclohexa-1,3-dien-1-yl-2-methylaniline
PubChem CID166812427
Molecular FormulaC13H15N
Molecular Weight185.27 g/mol
Exact Mass185.12
IUPAC Name3-cyclohexa-1,3-dien-1-yl-2-methylaniline
SMILESCc1c(N)cccc1C1=CC=CCC1
InChIInChI=1S/C13H15N/c1-10-12(8-5-9-13(10)14)11-6-3-2-4-7-11/h2-3,5-6,8-9H,4,7,14H2,1H3
InChIKeyANOSDDZKZSAZJW-UHFFFAOYSA-N
XLogP3.31
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 ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(cyclopenten-1-yl)-2-methylaniline
CID 130534955
3-(3-amino-2-methylphenyl)-2-methylaniline
CID 15336123
4-cyclohexa-1,3-dien-1-yl-3-methylaniline
CID 155394306
1-cyclohexa-1,3-dien-1-yl-5H-benzo[b]phosphindole
CID 19043656
2-methyl-3-phenylaniline
CID 10511683
2-cyclohexa-1,3-dien-1-yl-4-methyl-1-methylsulfanylbenzene
CID 145354748
1-cyclohexa-1,3-dien-1-yl-3-phenylbenzene;ethane
CID 144938549
5-cyclohexa-1,3-dien-1-yl-4-methyl-1,3-oxazole
CID 90243606
1-cyclohexa-1,3-dien-1-yl-4-phenylbenzene
CID 123265998
3-(3,5-dimethylphenyl)-2-methylaniline
CID 107626341
1,2-di(cyclopenta-1,3-dien-1-yl)-3-methylbenzene
CID 18328507
2,3-dimethylaniline;ethane
CID 142025904

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexa-1,3-dien-1-yl-2-methylaniline?
The IUPAC name of 3-cyclohexa-1,3-dien-1-yl-2-methylaniline (CID 166812427) is 3-cyclohexa-1,3-dien-1-yl-2-methylaniline.
What is the SMILES notation for 3-cyclohexa-1,3-dien-1-yl-2-methylaniline?
The canonical SMILES for 3-cyclohexa-1,3-dien-1-yl-2-methylaniline is Cc1c(N)cccc1C1=CC=CCC1.
What is the InChIKey of 3-cyclohexa-1,3-dien-1-yl-2-methylaniline?
The InChIKey is ANOSDDZKZSAZJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N/c1-10-12(8-5-9-13(10)14)11-6-3-2-4-7-11/h2-3,5-6,8-9H,4,7,14H2,1H3.
What are the key properties of 3-cyclohexa-1,3-dien-1-yl-2-methylaniline?
3-cyclohexa-1,3-dien-1-yl-2-methylaniline has a molecular weight of 185.27 g/mol, XLogP of 3.31, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexa-1,3-dien-1-yl-2-methylaniline is sourced from PubChem (CID 166812427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).