2-(3,3,4-trimethylcyclohexa-1,5-dien-1-yl)propanimidamide

C12H20N2 — CID 142784985

IUPAC2-(3,3,4-trimethylcyclohexa-1,5-dien-1-yl)propanimidamide
SMILES[H]/N=C(\N)C(C)C1=CC(C)(C)C(C)C=C1
InChIInChI=1S/C12H20N2/c1-8-5-6-10(7-12(8,3)4)9(2)11(13)14/h5-9H,1-4H3,(H3,13,14)
InChIKeyGRRIHWLQBLTHIL-UHFFFAOYSA-N
MW192.31 g/mol
LogP2.72
Rot. Bonds2

About 2-(3,3,4-trimethylcyclohexa-1,5-dien-1-yl)propanimidamide

2-(3,3,4-trimethylcyclohexa-1,5-dien-1-yl)propanimidamide (PubChem CID 142784985) has the molecular formula C12H20N2 and a molecular weight of 192.31 g/mol. Its IUPAC name is 2-(3,3,4-trimethylcyclohexa-1,5-dien-1-yl)propanimidamide.

Molecular Properties

Compound Name2-(3,3,4-trimethylcyclohexa-1,5-dien-1-yl)propanimidamide
PubChem CID142784985
Molecular FormulaC12H20N2
Molecular Weight192.31 g/mol
Exact Mass192.16
IUPAC Name2-(3,3,4-trimethylcyclohexa-1,5-dien-1-yl)propanimidamide
SMILES[H]/N=C(\N)C(C)C1=CC(C)(C)C(C)C=C1
InChIInChI=1S/C12H20N2/c1-8-5-6-10(7-12(8,3)4)9(2)11(13)14/h5-9H,1-4H3,(H3,13,14)
InChIKeyGRRIHWLQBLTHIL-UHFFFAOYSA-N
XLogP2.72
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.31
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3,4-trimethylcyclohexa-1,5-dien-1-yl)propanimidamide?
The IUPAC name of 2-(3,3,4-trimethylcyclohexa-1,5-dien-1-yl)propanimidamide (CID 142784985) is 2-(3,3,4-trimethylcyclohexa-1,5-dien-1-yl)propanimidamide.
What is the SMILES notation for 2-(3,3,4-trimethylcyclohexa-1,5-dien-1-yl)propanimidamide?
The canonical SMILES for 2-(3,3,4-trimethylcyclohexa-1,5-dien-1-yl)propanimidamide is [H]/N=C(\N)C(C)C1=CC(C)(C)C(C)C=C1.
What is the InChIKey of 2-(3,3,4-trimethylcyclohexa-1,5-dien-1-yl)propanimidamide?
The InChIKey is GRRIHWLQBLTHIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2/c1-8-5-6-10(7-12(8,3)4)9(2)11(13)14/h5-9H,1-4H3,(H3,13,14).
What are the key properties of 2-(3,3,4-trimethylcyclohexa-1,5-dien-1-yl)propanimidamide?
2-(3,3,4-trimethylcyclohexa-1,5-dien-1-yl)propanimidamide has a molecular weight of 192.31 g/mol, XLogP of 2.72, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3,4-trimethylcyclohexa-1,5-dien-1-yl)propanimidamide is sourced from PubChem (CID 142784985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).