5-methyl-N-(4-methylhex-1-en-3-yl)-2-azabicyclo[4.1.0]hepta-2,4-dien-3-amine

C14H22N2 — CID 123861376

IUPAC5-methyl-N-(4-methylhex-1-en-3-yl)-2-azabicyclo[4.1.0]hepta-2,4-dien-3-amine
SMILESC=CC(NC1=NC2CC2C(C)=C1)C(C)CC
InChIInChI=1S/C14H22N2/c1-5-9(3)12(6-2)15-14-7-10(4)11-8-13(11)16-14/h6-7,9,11-13H,2,5,8H2,1,3-4H3,(H,15,16)
InChIKeyJCIAZQTZWIRJOI-UHFFFAOYSA-N
MW218.34 g/mol
LogP2.92
Rot. Bonds4

About 5-methyl-N-(4-methylhex-1-en-3-yl)-2-azabicyclo[4.1.0]hepta-2,4-dien-3-amine

5-methyl-N-(4-methylhex-1-en-3-yl)-2-azabicyclo[4.1.0]hepta-2,4-dien-3-amine (PubChem CID 123861376) has the molecular formula C14H22N2 and a molecular weight of 218.34 g/mol. Its IUPAC name is 5-methyl-N-(4-methylhex-1-en-3-yl)-2-azabicyclo[4.1.0]hepta-2,4-dien-3-amine.

Molecular Properties

Compound Name5-methyl-N-(4-methylhex-1-en-3-yl)-2-azabicyclo[4.1.0]hepta-2,4-dien-3-amine
PubChem CID123861376
Molecular FormulaC14H22N2
Molecular Weight218.34 g/mol
Exact Mass218.18
IUPAC Name5-methyl-N-(4-methylhex-1-en-3-yl)-2-azabicyclo[4.1.0]hepta-2,4-dien-3-amine
SMILESC=CC(NC1=NC2CC2C(C)=C1)C(C)CC
InChIInChI=1S/C14H22N2/c1-5-9(3)12(6-2)15-14-7-10(4)11-8-13(11)16-14/h6-7,9,11-13H,2,5,8H2,1,3-4H3,(H,15,16)
InChIKeyJCIAZQTZWIRJOI-UHFFFAOYSA-N
XLogP2.92
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-(4-methylhex-1-en-3-yl)-2-azabicyclo[4.1.0]hepta-2,4-dien-3-amine?
The IUPAC name of 5-methyl-N-(4-methylhex-1-en-3-yl)-2-azabicyclo[4.1.0]hepta-2,4-dien-3-amine (CID 123861376) is 5-methyl-N-(4-methylhex-1-en-3-yl)-2-azabicyclo[4.1.0]hepta-2,4-dien-3-amine.
What is the SMILES notation for 5-methyl-N-(4-methylhex-1-en-3-yl)-2-azabicyclo[4.1.0]hepta-2,4-dien-3-amine?
The canonical SMILES for 5-methyl-N-(4-methylhex-1-en-3-yl)-2-azabicyclo[4.1.0]hepta-2,4-dien-3-amine is C=CC(NC1=NC2CC2C(C)=C1)C(C)CC.
What is the InChIKey of 5-methyl-N-(4-methylhex-1-en-3-yl)-2-azabicyclo[4.1.0]hepta-2,4-dien-3-amine?
The InChIKey is JCIAZQTZWIRJOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2/c1-5-9(3)12(6-2)15-14-7-10(4)11-8-13(11)16-14/h6-7,9,11-13H,2,5,8H2,1,3-4H3,(H,15,16).
What are the key properties of 5-methyl-N-(4-methylhex-1-en-3-yl)-2-azabicyclo[4.1.0]hepta-2,4-dien-3-amine?
5-methyl-N-(4-methylhex-1-en-3-yl)-2-azabicyclo[4.1.0]hepta-2,4-dien-3-amine has a molecular weight of 218.34 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-(4-methylhex-1-en-3-yl)-2-azabicyclo[4.1.0]hepta-2,4-dien-3-amine is sourced from PubChem (CID 123861376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).