1-azulen-1-yl-4-tert-butylcyclohexa-2,4-dien-1-amine

C20H23N — CID 170553358

IUPAC1-azulen-1-yl-4-tert-butylcyclohexa-2,4-dien-1-amine
SMILESCC(C)(C)C1=CCC(N)(c2ccc3cccccc2-3)C=C1
InChIInChI=1S/C20H23N/c1-19(2,3)16-11-13-20(21,14-12-16)18-10-9-15-7-5-4-6-8-17(15)18/h4-13H,14,21H2,1-3H3
InChIKeyGLSQSNGOHRDXEB-UHFFFAOYSA-N
MW277.41 g/mol
LogP4.88
Rot. Bonds1

About 1-azulen-1-yl-4-tert-butylcyclohexa-2,4-dien-1-amine

1-azulen-1-yl-4-tert-butylcyclohexa-2,4-dien-1-amine (PubChem CID 170553358) has the molecular formula C20H23N and a molecular weight of 277.41 g/mol. Its IUPAC name is 1-azulen-1-yl-4-tert-butylcyclohexa-2,4-dien-1-amine.

Molecular Properties

Compound Name1-azulen-1-yl-4-tert-butylcyclohexa-2,4-dien-1-amine
PubChem CID170553358
Molecular FormulaC20H23N
Molecular Weight277.41 g/mol
Exact Mass277.18
IUPAC Name1-azulen-1-yl-4-tert-butylcyclohexa-2,4-dien-1-amine
SMILESCC(C)(C)C1=CCC(N)(c2ccc3cccccc2-3)C=C1
InChIInChI=1S/C20H23N/c1-19(2,3)16-11-13-20(21,14-12-16)18-10-9-15-7-5-4-6-8-17(15)18/h4-13H,14,21H2,1-3H3
InChIKeyGLSQSNGOHRDXEB-UHFFFAOYSA-N
XLogP4.88
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-azulen-1-yl-4-tert-butylcyclohexa-2,4-dien-1-amine?
The IUPAC name of 1-azulen-1-yl-4-tert-butylcyclohexa-2,4-dien-1-amine (CID 170553358) is 1-azulen-1-yl-4-tert-butylcyclohexa-2,4-dien-1-amine.
What is the SMILES notation for 1-azulen-1-yl-4-tert-butylcyclohexa-2,4-dien-1-amine?
The canonical SMILES for 1-azulen-1-yl-4-tert-butylcyclohexa-2,4-dien-1-amine is CC(C)(C)C1=CCC(N)(c2ccc3cccccc2-3)C=C1.
What is the InChIKey of 1-azulen-1-yl-4-tert-butylcyclohexa-2,4-dien-1-amine?
The InChIKey is GLSQSNGOHRDXEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N/c1-19(2,3)16-11-13-20(21,14-12-16)18-10-9-15-7-5-4-6-8-17(15)18/h4-13H,14,21H2,1-3H3.
What are the key properties of 1-azulen-1-yl-4-tert-butylcyclohexa-2,4-dien-1-amine?
1-azulen-1-yl-4-tert-butylcyclohexa-2,4-dien-1-amine has a molecular weight of 277.41 g/mol, XLogP of 4.88, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azulen-1-yl-4-tert-butylcyclohexa-2,4-dien-1-amine is sourced from PubChem (CID 170553358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).