1-cyclohexa-1,5-dien-1-yl-1-N'-methylethane-1,1-diamine

C9H16N2 — CID 129182146

IUPAC1-cyclohexa-1,5-dien-1-yl-1-N'-methylethane-1,1-diamine
SMILESCNC(C)(N)C1=CCCC=C1
InChIInChI=1S/C9H16N2/c1-9(10,11-2)8-6-4-3-5-7-8/h4,6-7,11H,3,5,10H2,1-2H3
InChIKeyLQGMKGWOSZAZKS-UHFFFAOYSA-N
MW152.24 g/mol
LogP1.16
Rot. Bonds2

About 1-cyclohexa-1,5-dien-1-yl-1-N'-methylethane-1,1-diamine

1-cyclohexa-1,5-dien-1-yl-1-N'-methylethane-1,1-diamine (PubChem CID 129182146) has the molecular formula C9H16N2 and a molecular weight of 152.24 g/mol. Its IUPAC name is 1-cyclohexa-1,5-dien-1-yl-1-N'-methylethane-1,1-diamine.

Molecular Properties

Compound Name1-cyclohexa-1,5-dien-1-yl-1-N'-methylethane-1,1-diamine
PubChem CID129182146
Molecular FormulaC9H16N2
Molecular Weight152.24 g/mol
Exact Mass152.13
IUPAC Name1-cyclohexa-1,5-dien-1-yl-1-N'-methylethane-1,1-diamine
SMILESCNC(C)(N)C1=CCCC=C1
InChIInChI=1S/C9H16N2/c1-9(10,11-2)8-6-4-3-5-7-8/h4,6-7,11H,3,5,10H2,1-2H3
InChIKeyLQGMKGWOSZAZKS-UHFFFAOYSA-N
XLogP1.16
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.24
LogP ≤ 51.16
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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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexa-1,5-dien-1-yl-1-N'-methylethane-1,1-diamine?
The IUPAC name of 1-cyclohexa-1,5-dien-1-yl-1-N'-methylethane-1,1-diamine (CID 129182146) is 1-cyclohexa-1,5-dien-1-yl-1-N'-methylethane-1,1-diamine.
What is the SMILES notation for 1-cyclohexa-1,5-dien-1-yl-1-N'-methylethane-1,1-diamine?
The canonical SMILES for 1-cyclohexa-1,5-dien-1-yl-1-N'-methylethane-1,1-diamine is CNC(C)(N)C1=CCCC=C1.
What is the InChIKey of 1-cyclohexa-1,5-dien-1-yl-1-N'-methylethane-1,1-diamine?
The InChIKey is LQGMKGWOSZAZKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2/c1-9(10,11-2)8-6-4-3-5-7-8/h4,6-7,11H,3,5,10H2,1-2H3.
What are the key properties of 1-cyclohexa-1,5-dien-1-yl-1-N'-methylethane-1,1-diamine?
1-cyclohexa-1,5-dien-1-yl-1-N'-methylethane-1,1-diamine has a molecular weight of 152.24 g/mol, XLogP of 1.16, 2 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-1-N'-methylethane-1,1-diamine is sourced from PubChem (CID 129182146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).