4-ethylcyclohexa-2,4-diene-1,1-diamine

C8H14N2 — CID 70038630

IUPAC4-ethylcyclohexa-2,4-diene-1,1-diamine
SMILESCCC1=CCC(N)(N)C=C1
InChIInChI=1S/C8H14N2/c1-2-7-3-5-8(9,10)6-4-7/h3-5H,2,6,9-10H2,1H3
InChIKeyZHOYKXCSULIMNR-UHFFFAOYSA-N
MW138.21 g/mol
LogP0.90
Rot. Bonds1

About 4-ethylcyclohexa-2,4-diene-1,1-diamine

4-ethylcyclohexa-2,4-diene-1,1-diamine (PubChem CID 70038630) has the molecular formula C8H14N2 and a molecular weight of 138.21 g/mol. Its IUPAC name is 4-ethylcyclohexa-2,4-diene-1,1-diamine.

Molecular Properties

Compound Name4-ethylcyclohexa-2,4-diene-1,1-diamine
PubChem CID70038630
Molecular FormulaC8H14N2
Molecular Weight138.21 g/mol
Exact Mass138.12
IUPAC Name4-ethylcyclohexa-2,4-diene-1,1-diamine
SMILESCCC1=CCC(N)(N)C=C1
InChIInChI=1S/C8H14N2/c1-2-7-3-5-8(9,10)6-4-7/h3-5H,2,6,9-10H2,1H3
InChIKeyZHOYKXCSULIMNR-UHFFFAOYSA-N
XLogP0.90
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.21
LogP ≤ 50.90
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 4-ethylcyclohexa-2,4-diene-1,1-diamine?
The IUPAC name of 4-ethylcyclohexa-2,4-diene-1,1-diamine (CID 70038630) is 4-ethylcyclohexa-2,4-diene-1,1-diamine.
What is the SMILES notation for 4-ethylcyclohexa-2,4-diene-1,1-diamine?
The canonical SMILES for 4-ethylcyclohexa-2,4-diene-1,1-diamine is CCC1=CCC(N)(N)C=C1.
What is the InChIKey of 4-ethylcyclohexa-2,4-diene-1,1-diamine?
The InChIKey is ZHOYKXCSULIMNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2/c1-2-7-3-5-8(9,10)6-4-7/h3-5H,2,6,9-10H2,1H3.
What are the key properties of 4-ethylcyclohexa-2,4-diene-1,1-diamine?
4-ethylcyclohexa-2,4-diene-1,1-diamine has a molecular weight of 138.21 g/mol, XLogP of 0.90, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylcyclohexa-2,4-diene-1,1-diamine is sourced from PubChem (CID 70038630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).