6-[[3-tert-butyl-4-(methylamino)cyclohexa-1,5-dien-1-yl]methyl]-6-methyl-N-prop-1-en-2-ylcyclohexa-1,3-dien-1-amine

C22H34N2 — CID 129135097

IUPAC6-[[3-tert-butyl-4-(methylamino)cyclohexa-1,5-dien-1-yl]methyl]-6-methyl-N-prop-1-en-2-ylcyclohexa-1,3-dien-1-amine
SMILESC=C(C)NC1=CC=CCC1(C)CC1=CC(C(C)(C)C)C(NC)C=C1
InChIInChI=1S/C22H34N2/c1-16(2)24-20-10-8-9-13-22(20,6)15-17-11-12-19(23-7)18(14-17)21(3,4)5/h8-12,14,18-19,23-24H,1,13,15H2,2-7H3
InChIKeyJZWKIIZIDDAXLL-UHFFFAOYSA-N
MW326.53 g/mol
LogP5.10
Rot. Bonds5

About 6-[[3-tert-butyl-4-(methylamino)cyclohexa-1,5-dien-1-yl]methyl]-6-methyl-N-prop-1-en-2-ylcyclohexa-1,3-dien-1-amine

6-[[3-tert-butyl-4-(methylamino)cyclohexa-1,5-dien-1-yl]methyl]-6-methyl-N-prop-1-en-2-ylcyclohexa-1,3-dien-1-amine (PubChem CID 129135097) has the molecular formula C22H34N2 and a molecular weight of 326.53 g/mol. Its IUPAC name is 6-[[3-tert-butyl-4-(methylamino)cyclohexa-1,5-dien-1-yl]methyl]-6-methyl-N-prop-1-en-2-ylcyclohexa-1,3-dien-1-amine.

Molecular Properties

Compound Name6-[[3-tert-butyl-4-(methylamino)cyclohexa-1,5-dien-1-yl]methyl]-6-methyl-N-prop-1-en-2-ylcyclohexa-1,3-dien-1-amine
PubChem CID129135097
Molecular FormulaC22H34N2
Molecular Weight326.53 g/mol
Exact Mass326.27
IUPAC Name6-[[3-tert-butyl-4-(methylamino)cyclohexa-1,5-dien-1-yl]methyl]-6-methyl-N-prop-1-en-2-ylcyclohexa-1,3-dien-1-amine
SMILESC=C(C)NC1=CC=CCC1(C)CC1=CC(C(C)(C)C)C(NC)C=C1
InChIInChI=1S/C22H34N2/c1-16(2)24-20-10-8-9-13-22(20,6)15-17-11-12-19(23-7)18(14-17)21(3,4)5/h8-12,14,18-19,23-24H,1,13,15H2,2-7H3
InChIKeyJZWKIIZIDDAXLL-UHFFFAOYSA-N
XLogP5.10
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.53
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 6-[[3-tert-butyl-4-(methylamino)cyclohexa-1,5-dien-1-yl]methyl]-6-methyl-N-prop-1-en-2-ylcyclohexa-1,3-dien-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[3-tert-butyl-4-(methylamino)cyclohexa-1,5-dien-1-yl]methyl]-6-methyl-N-prop-1-en-2-ylcyclohexa-1,3-dien-1-amine?
The IUPAC name of 6-[[3-tert-butyl-4-(methylamino)cyclohexa-1,5-dien-1-yl]methyl]-6-methyl-N-prop-1-en-2-ylcyclohexa-1,3-dien-1-amine (CID 129135097) is 6-[[3-tert-butyl-4-(methylamino)cyclohexa-1,5-dien-1-yl]methyl]-6-methyl-N-prop-1-en-2-ylcyclohexa-1,3-dien-1-amine.
What is the SMILES notation for 6-[[3-tert-butyl-4-(methylamino)cyclohexa-1,5-dien-1-yl]methyl]-6-methyl-N-prop-1-en-2-ylcyclohexa-1,3-dien-1-amine?
The canonical SMILES for 6-[[3-tert-butyl-4-(methylamino)cyclohexa-1,5-dien-1-yl]methyl]-6-methyl-N-prop-1-en-2-ylcyclohexa-1,3-dien-1-amine is C=C(C)NC1=CC=CCC1(C)CC1=CC(C(C)(C)C)C(NC)C=C1.
What is the InChIKey of 6-[[3-tert-butyl-4-(methylamino)cyclohexa-1,5-dien-1-yl]methyl]-6-methyl-N-prop-1-en-2-ylcyclohexa-1,3-dien-1-amine?
The InChIKey is JZWKIIZIDDAXLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N2/c1-16(2)24-20-10-8-9-13-22(20,6)15-17-11-12-19(23-7)18(14-17)21(3,4)5/h8-12,14,18-19,23-24H,1,13,15H2,2-7H3.
What are the key properties of 6-[[3-tert-butyl-4-(methylamino)cyclohexa-1,5-dien-1-yl]methyl]-6-methyl-N-prop-1-en-2-ylcyclohexa-1,3-dien-1-amine?
6-[[3-tert-butyl-4-(methylamino)cyclohexa-1,5-dien-1-yl]methyl]-6-methyl-N-prop-1-en-2-ylcyclohexa-1,3-dien-1-amine has a molecular weight of 326.53 g/mol, XLogP of 5.10, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-tert-butyl-4-(methylamino)cyclohexa-1,5-dien-1-yl]methyl]-6-methyl-N-prop-1-en-2-ylcyclohexa-1,3-dien-1-amine is sourced from PubChem (CID 129135097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).