3,6-dimethyl-3-pent-4-enimidoylcyclohexa-1,5-dien-1-amine

C13H20N2 — CID 146577044

IUPAC3,6-dimethyl-3-pent-4-enimidoylcyclohexa-1,5-dien-1-amine
SMILES[H]/N=C(\CCC=C)C1(C)C=C(N)C(C)=CC1
InChIInChI=1S/C13H20N2/c1-4-5-6-12(15)13(3)8-7-10(2)11(14)9-13/h4,7,9,15H,1,5-6,8,14H2,2-3H3/b15-12+
InChIKeyLIRFQRUWENOJPS-NTCAYCPXSA-N
MW204.32 g/mol
LogP3.17
Rot. Bonds4

About 3,6-dimethyl-3-pent-4-enimidoylcyclohexa-1,5-dien-1-amine

3,6-dimethyl-3-pent-4-enimidoylcyclohexa-1,5-dien-1-amine (PubChem CID 146577044) has the molecular formula C13H20N2 and a molecular weight of 204.32 g/mol. Its IUPAC name is 3,6-dimethyl-3-pent-4-enimidoylcyclohexa-1,5-dien-1-amine.

Molecular Properties

Compound Name3,6-dimethyl-3-pent-4-enimidoylcyclohexa-1,5-dien-1-amine
PubChem CID146577044
Molecular FormulaC13H20N2
Molecular Weight204.32 g/mol
Exact Mass204.16
IUPAC Name3,6-dimethyl-3-pent-4-enimidoylcyclohexa-1,5-dien-1-amine
SMILES[H]/N=C(\CCC=C)C1(C)C=C(N)C(C)=CC1
InChIInChI=1S/C13H20N2/c1-4-5-6-12(15)13(3)8-7-10(2)11(14)9-13/h4,7,9,15H,1,5-6,8,14H2,2-3H3/b15-12+
InChIKeyLIRFQRUWENOJPS-NTCAYCPXSA-N
XLogP3.17
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.32
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3,6-dimethyl-3-pent-4-enimidoylcyclohexa-1,5-dien-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-3-pent-4-enimidoylcyclohexa-1,5-dien-1-amine?
The IUPAC name of 3,6-dimethyl-3-pent-4-enimidoylcyclohexa-1,5-dien-1-amine (CID 146577044) is 3,6-dimethyl-3-pent-4-enimidoylcyclohexa-1,5-dien-1-amine.
What is the SMILES notation for 3,6-dimethyl-3-pent-4-enimidoylcyclohexa-1,5-dien-1-amine?
The canonical SMILES for 3,6-dimethyl-3-pent-4-enimidoylcyclohexa-1,5-dien-1-amine is [H]/N=C(\CCC=C)C1(C)C=C(N)C(C)=CC1.
What is the InChIKey of 3,6-dimethyl-3-pent-4-enimidoylcyclohexa-1,5-dien-1-amine?
The InChIKey is LIRFQRUWENOJPS-NTCAYCPXSA-N. The full InChI is InChI=1S/C13H20N2/c1-4-5-6-12(15)13(3)8-7-10(2)11(14)9-13/h4,7,9,15H,1,5-6,8,14H2,2-3H3/b15-12+.
What are the key properties of 3,6-dimethyl-3-pent-4-enimidoylcyclohexa-1,5-dien-1-amine?
3,6-dimethyl-3-pent-4-enimidoylcyclohexa-1,5-dien-1-amine has a molecular weight of 204.32 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-3-pent-4-enimidoylcyclohexa-1,5-dien-1-amine is sourced from PubChem (CID 146577044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).