4-tert-butyl-N-cyclohexa-1,3-dien-1-yl-N-cyclohexa-2,4-dien-1-ylcyclohexa-1,5-dien-1-amine

C22H29N — CID 59523998

IUPAC4-tert-butyl-N-cyclohexa-1,3-dien-1-yl-N-cyclohexa-2,4-dien-1-ylcyclohexa-1,5-dien-1-amine
SMILESCC(C)(C)C1C=CC(N(C2=CC=CCC2)C2C=CC=CC2)=CC1
InChIInChI=1S/C22H29N/c1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-8,10,12,14,16-19H,9,11,13,15H2,1-3H3
InChIKeyLITFFJOOXCGRDR-UHFFFAOYSA-N
MW307.48 g/mol
LogP5.91
Rot. Bonds3

About 4-tert-butyl-N-cyclohexa-1,3-dien-1-yl-N-cyclohexa-2,4-dien-1-ylcyclohexa-1,5-dien-1-amine

4-tert-butyl-N-cyclohexa-1,3-dien-1-yl-N-cyclohexa-2,4-dien-1-ylcyclohexa-1,5-dien-1-amine (PubChem CID 59523998) has the molecular formula C22H29N and a molecular weight of 307.48 g/mol. Its IUPAC name is 4-tert-butyl-N-cyclohexa-1,3-dien-1-yl-N-cyclohexa-2,4-dien-1-ylcyclohexa-1,5-dien-1-amine.

Molecular Properties

Compound Name4-tert-butyl-N-cyclohexa-1,3-dien-1-yl-N-cyclohexa-2,4-dien-1-ylcyclohexa-1,5-dien-1-amine
PubChem CID59523998
Molecular FormulaC22H29N
Molecular Weight307.48 g/mol
Exact Mass307.23
IUPAC Name4-tert-butyl-N-cyclohexa-1,3-dien-1-yl-N-cyclohexa-2,4-dien-1-ylcyclohexa-1,5-dien-1-amine
SMILESCC(C)(C)C1C=CC(N(C2=CC=CCC2)C2C=CC=CC2)=CC1
InChIInChI=1S/C22H29N/c1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-8,10,12,14,16-19H,9,11,13,15H2,1-3H3
InChIKeyLITFFJOOXCGRDR-UHFFFAOYSA-N
XLogP5.91
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.48
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-cyclohexa-1,3-dien-1-yl-N-cyclohexa-2,4-dien-1-ylcyclohexa-1,5-dien-1-amine?
The IUPAC name of 4-tert-butyl-N-cyclohexa-1,3-dien-1-yl-N-cyclohexa-2,4-dien-1-ylcyclohexa-1,5-dien-1-amine (CID 59523998) is 4-tert-butyl-N-cyclohexa-1,3-dien-1-yl-N-cyclohexa-2,4-dien-1-ylcyclohexa-1,5-dien-1-amine.
What is the SMILES notation for 4-tert-butyl-N-cyclohexa-1,3-dien-1-yl-N-cyclohexa-2,4-dien-1-ylcyclohexa-1,5-dien-1-amine?
The canonical SMILES for 4-tert-butyl-N-cyclohexa-1,3-dien-1-yl-N-cyclohexa-2,4-dien-1-ylcyclohexa-1,5-dien-1-amine is CC(C)(C)C1C=CC(N(C2=CC=CCC2)C2C=CC=CC2)=CC1.
What is the InChIKey of 4-tert-butyl-N-cyclohexa-1,3-dien-1-yl-N-cyclohexa-2,4-dien-1-ylcyclohexa-1,5-dien-1-amine?
The InChIKey is LITFFJOOXCGRDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N/c1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-8,10,12,14,16-19H,9,11,13,15H2,1-3H3.
What are the key properties of 4-tert-butyl-N-cyclohexa-1,3-dien-1-yl-N-cyclohexa-2,4-dien-1-ylcyclohexa-1,5-dien-1-amine?
4-tert-butyl-N-cyclohexa-1,3-dien-1-yl-N-cyclohexa-2,4-dien-1-ylcyclohexa-1,5-dien-1-amine has a molecular weight of 307.48 g/mol, XLogP of 5.91, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-cyclohexa-1,3-dien-1-yl-N-cyclohexa-2,4-dien-1-ylcyclohexa-1,5-dien-1-amine is sourced from PubChem (CID 59523998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).