1-cyclohexa-2,4-dien-1-yl-N'-[cyclohexa-2,4-dien-1-yl(ethylamino)methyl]methanediamine

C16H25N3 — CID 139551485

IUPAC1-cyclohexa-2,4-dien-1-yl-N'-[cyclohexa-2,4-dien-1-yl(ethylamino)methyl]methanediamine
SMILESCCNC(NC(N)C1C=CC=CC1)C1C=CC=CC1
InChIInChI=1S/C16H25N3/c1-2-18-16(14-11-7-4-8-12-14)19-15(17)13-9-5-3-6-10-13/h3-9,11,13-16,18-19H,2,10,12,17H2,1H3
InChIKeyVPGVTDMJMBLTKD-UHFFFAOYSA-N
MW259.40 g/mol
LogP2.06
Rot. Bonds6

About 1-cyclohexa-2,4-dien-1-yl-N'-[cyclohexa-2,4-dien-1-yl(ethylamino)methyl]methanediamine

1-cyclohexa-2,4-dien-1-yl-N'-[cyclohexa-2,4-dien-1-yl(ethylamino)methyl]methanediamine (PubChem CID 139551485) has the molecular formula C16H25N3 and a molecular weight of 259.40 g/mol. Its IUPAC name is 1-cyclohexa-2,4-dien-1-yl-N'-[cyclohexa-2,4-dien-1-yl(ethylamino)methyl]methanediamine.

Molecular Properties

Compound Name1-cyclohexa-2,4-dien-1-yl-N'-[cyclohexa-2,4-dien-1-yl(ethylamino)methyl]methanediamine
PubChem CID139551485
Molecular FormulaC16H25N3
Molecular Weight259.40 g/mol
Exact Mass259.20
IUPAC Name1-cyclohexa-2,4-dien-1-yl-N'-[cyclohexa-2,4-dien-1-yl(ethylamino)methyl]methanediamine
SMILESCCNC(NC(N)C1C=CC=CC1)C1C=CC=CC1
InChIInChI=1S/C16H25N3/c1-2-18-16(14-11-7-4-8-12-14)19-15(17)13-9-5-3-6-10-13/h3-9,11,13-16,18-19H,2,10,12,17H2,1H3
InChIKeyVPGVTDMJMBLTKD-UHFFFAOYSA-N
XLogP2.06
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.40
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexa-2,4-dien-1-yl-N'-[cyclohexa-2,4-dien-1-yl(ethylamino)methyl]methanediamine?
The IUPAC name of 1-cyclohexa-2,4-dien-1-yl-N'-[cyclohexa-2,4-dien-1-yl(ethylamino)methyl]methanediamine (CID 139551485) is 1-cyclohexa-2,4-dien-1-yl-N'-[cyclohexa-2,4-dien-1-yl(ethylamino)methyl]methanediamine.
What is the SMILES notation for 1-cyclohexa-2,4-dien-1-yl-N'-[cyclohexa-2,4-dien-1-yl(ethylamino)methyl]methanediamine?
The canonical SMILES for 1-cyclohexa-2,4-dien-1-yl-N'-[cyclohexa-2,4-dien-1-yl(ethylamino)methyl]methanediamine is CCNC(NC(N)C1C=CC=CC1)C1C=CC=CC1.
What is the InChIKey of 1-cyclohexa-2,4-dien-1-yl-N'-[cyclohexa-2,4-dien-1-yl(ethylamino)methyl]methanediamine?
The InChIKey is VPGVTDMJMBLTKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3/c1-2-18-16(14-11-7-4-8-12-14)19-15(17)13-9-5-3-6-10-13/h3-9,11,13-16,18-19H,2,10,12,17H2,1H3.
What are the key properties of 1-cyclohexa-2,4-dien-1-yl-N'-[cyclohexa-2,4-dien-1-yl(ethylamino)methyl]methanediamine?
1-cyclohexa-2,4-dien-1-yl-N'-[cyclohexa-2,4-dien-1-yl(ethylamino)methyl]methanediamine has a molecular weight of 259.40 g/mol, XLogP of 2.06, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexa-2,4-dien-1-yl-N'-[cyclohexa-2,4-dien-1-yl(ethylamino)methyl]methanediamine is sourced from PubChem (CID 139551485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).