1-cyclohexa-1,5-dien-1-yl-N'-(1-cyclohexa-1,5-dien-1-ylethyl)-N-(cyclohexa-1,3-dien-1-ylmethyl)methanediamine

C22H30N2 — CID 118183765

IUPAC1-cyclohexa-1,5-dien-1-yl-N'-(1-cyclohexa-1,5-dien-1-ylethyl)-N-(cyclohexa-1,3-dien-1-ylmethyl)methanediamine
SMILESCC(NC(NCC1=CC=CCC1)C1=CCCC=C1)C1=CCCC=C1
InChIInChI=1S/C22H30N2/c1-18(20-13-7-3-8-14-20)24-22(21-15-9-4-10-16-21)23-17-19-11-5-2-6-12-19/h2,5,7,9,11,13-16,18,22-24H,3-4,6,8,10,12,17H2,1H3
InChIKeyYHJFVWPVDWVGAF-UHFFFAOYSA-N
MW322.50 g/mol
LogP4.71
Rot. Bonds7

About 1-cyclohexa-1,5-dien-1-yl-N'-(1-cyclohexa-1,5-dien-1-ylethyl)-N-(cyclohexa-1,3-dien-1-ylmethyl)methanediamine

1-cyclohexa-1,5-dien-1-yl-N'-(1-cyclohexa-1,5-dien-1-ylethyl)-N-(cyclohexa-1,3-dien-1-ylmethyl)methanediamine (PubChem CID 118183765) has the molecular formula C22H30N2 and a molecular weight of 322.50 g/mol. Its IUPAC name is 1-cyclohexa-1,5-dien-1-yl-N'-(1-cyclohexa-1,5-dien-1-ylethyl)-N-(cyclohexa-1,3-dien-1-ylmethyl)methanediamine.

Molecular Properties

Compound Name1-cyclohexa-1,5-dien-1-yl-N'-(1-cyclohexa-1,5-dien-1-ylethyl)-N-(cyclohexa-1,3-dien-1-ylmethyl)methanediamine
PubChem CID118183765
Molecular FormulaC22H30N2
Molecular Weight322.50 g/mol
Exact Mass322.24
IUPAC Name1-cyclohexa-1,5-dien-1-yl-N'-(1-cyclohexa-1,5-dien-1-ylethyl)-N-(cyclohexa-1,3-dien-1-ylmethyl)methanediamine
SMILESCC(NC(NCC1=CC=CCC1)C1=CCCC=C1)C1=CCCC=C1
InChIInChI=1S/C22H30N2/c1-18(20-13-7-3-8-14-20)24-22(21-15-9-4-10-16-21)23-17-19-11-5-2-6-12-19/h2,5,7,9,11,13-16,18,22-24H,3-4,6,8,10,12,17H2,1H3
InChIKeyYHJFVWPVDWVGAF-UHFFFAOYSA-N
XLogP4.71
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.50
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexa-1,5-dien-1-yl-N'-(1-cyclohexa-1,5-dien-1-ylethyl)-N-(cyclohexa-1,3-dien-1-ylmethyl)methanediamine?
The IUPAC name of 1-cyclohexa-1,5-dien-1-yl-N'-(1-cyclohexa-1,5-dien-1-ylethyl)-N-(cyclohexa-1,3-dien-1-ylmethyl)methanediamine (CID 118183765) is 1-cyclohexa-1,5-dien-1-yl-N'-(1-cyclohexa-1,5-dien-1-ylethyl)-N-(cyclohexa-1,3-dien-1-ylmethyl)methanediamine.
What is the SMILES notation for 1-cyclohexa-1,5-dien-1-yl-N'-(1-cyclohexa-1,5-dien-1-ylethyl)-N-(cyclohexa-1,3-dien-1-ylmethyl)methanediamine?
The canonical SMILES for 1-cyclohexa-1,5-dien-1-yl-N'-(1-cyclohexa-1,5-dien-1-ylethyl)-N-(cyclohexa-1,3-dien-1-ylmethyl)methanediamine is CC(NC(NCC1=CC=CCC1)C1=CCCC=C1)C1=CCCC=C1.
What is the InChIKey of 1-cyclohexa-1,5-dien-1-yl-N'-(1-cyclohexa-1,5-dien-1-ylethyl)-N-(cyclohexa-1,3-dien-1-ylmethyl)methanediamine?
The InChIKey is YHJFVWPVDWVGAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2/c1-18(20-13-7-3-8-14-20)24-22(21-15-9-4-10-16-21)23-17-19-11-5-2-6-12-19/h2,5,7,9,11,13-16,18,22-24H,3-4,6,8,10,12,17H2,1H3.
What are the key properties of 1-cyclohexa-1,5-dien-1-yl-N'-(1-cyclohexa-1,5-dien-1-ylethyl)-N-(cyclohexa-1,3-dien-1-ylmethyl)methanediamine?
1-cyclohexa-1,5-dien-1-yl-N'-(1-cyclohexa-1,5-dien-1-ylethyl)-N-(cyclohexa-1,3-dien-1-ylmethyl)methanediamine has a molecular weight of 322.50 g/mol, XLogP of 4.71, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexa-1,5-dien-1-yl-N'-(1-cyclohexa-1,5-dien-1-ylethyl)-N-(cyclohexa-1,3-dien-1-ylmethyl)methanediamine is sourced from PubChem (CID 118183765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).