7-methanimidoyl-3-methylcyclohepta-1,4,6-trien-1-amine

C9H12N2 — CID 89329451

IUPAC7-methanimidoyl-3-methylcyclohepta-1,4,6-trien-1-amine
SMILES[H]/N=C/C1=CC=CC(C)C=C1N
InChIInChI=1S/C9H12N2/c1-7-3-2-4-8(6-10)9(11)5-7/h2-7,10H,11H2,1H3/b10-6+
InChIKeyGZNDJVOEVBUFHW-UXBLZVDNSA-N
MW148.21 g/mol
LogP1.61
Rot. Bonds1

About 7-methanimidoyl-3-methylcyclohepta-1,4,6-trien-1-amine

7-methanimidoyl-3-methylcyclohepta-1,4,6-trien-1-amine (PubChem CID 89329451) has the molecular formula C9H12N2 and a molecular weight of 148.21 g/mol. Its IUPAC name is 7-methanimidoyl-3-methylcyclohepta-1,4,6-trien-1-amine.

Molecular Properties

Compound Name7-methanimidoyl-3-methylcyclohepta-1,4,6-trien-1-amine
PubChem CID89329451
Molecular FormulaC9H12N2
Molecular Weight148.21 g/mol
Exact Mass148.10
IUPAC Name7-methanimidoyl-3-methylcyclohepta-1,4,6-trien-1-amine
SMILES[H]/N=C/C1=CC=CC(C)C=C1N
InChIInChI=1S/C9H12N2/c1-7-3-2-4-8(6-10)9(11)5-7/h2-7,10H,11H2,1H3/b10-6+
InChIKeyGZNDJVOEVBUFHW-UXBLZVDNSA-N
XLogP1.61
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.21
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-methanimidoyl-3-methylcyclohepta-1,4,6-trien-1-amine?
The IUPAC name of 7-methanimidoyl-3-methylcyclohepta-1,4,6-trien-1-amine (CID 89329451) is 7-methanimidoyl-3-methylcyclohepta-1,4,6-trien-1-amine.
What is the SMILES notation for 7-methanimidoyl-3-methylcyclohepta-1,4,6-trien-1-amine?
The canonical SMILES for 7-methanimidoyl-3-methylcyclohepta-1,4,6-trien-1-amine is [H]/N=C/C1=CC=CC(C)C=C1N.
What is the InChIKey of 7-methanimidoyl-3-methylcyclohepta-1,4,6-trien-1-amine?
The InChIKey is GZNDJVOEVBUFHW-UXBLZVDNSA-N. The full InChI is InChI=1S/C9H12N2/c1-7-3-2-4-8(6-10)9(11)5-7/h2-7,10H,11H2,1H3/b10-6+.
What are the key properties of 7-methanimidoyl-3-methylcyclohepta-1,4,6-trien-1-amine?
7-methanimidoyl-3-methylcyclohepta-1,4,6-trien-1-amine has a molecular weight of 148.21 g/mol, XLogP of 1.61, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methanimidoyl-3-methylcyclohepta-1,4,6-trien-1-amine is sourced from PubChem (CID 89329451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).