7-[amino(methyl)amino]cyclohepta-1,3,6-trien-1-amine

C8H13N3 — CID 89146882

IUPAC7-[amino(methyl)amino]cyclohepta-1,3,6-trien-1-amine
SMILESCN(N)C1=CCC=CC=C1N
InChIInChI=1S/C8H13N3/c1-11(10)8-6-4-2-3-5-7(8)9/h2-3,5-6H,4,9-10H2,1H3
InChIKeySHKJUZOFOHQWNY-UHFFFAOYSA-N
MW151.21 g/mol
LogP0.48
Rot. Bonds1

About 7-[amino(methyl)amino]cyclohepta-1,3,6-trien-1-amine

7-[amino(methyl)amino]cyclohepta-1,3,6-trien-1-amine (PubChem CID 89146882) has the molecular formula C8H13N3 and a molecular weight of 151.21 g/mol. Its IUPAC name is 7-[amino(methyl)amino]cyclohepta-1,3,6-trien-1-amine.

Molecular Properties

Compound Name7-[amino(methyl)amino]cyclohepta-1,3,6-trien-1-amine
PubChem CID89146882
Molecular FormulaC8H13N3
Molecular Weight151.21 g/mol
Exact Mass151.11
IUPAC Name7-[amino(methyl)amino]cyclohepta-1,3,6-trien-1-amine
SMILESCN(N)C1=CCC=CC=C1N
InChIInChI=1S/C8H13N3/c1-11(10)8-6-4-2-3-5-7(8)9/h2-3,5-6H,4,9-10H2,1H3
InChIKeySHKJUZOFOHQWNY-UHFFFAOYSA-N
XLogP0.48
TPSA55.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[amino(methyl)amino]cyclohepta-1,3,6-trien-1-amine?
The IUPAC name of 7-[amino(methyl)amino]cyclohepta-1,3,6-trien-1-amine (CID 89146882) is 7-[amino(methyl)amino]cyclohepta-1,3,6-trien-1-amine.
What is the SMILES notation for 7-[amino(methyl)amino]cyclohepta-1,3,6-trien-1-amine?
The canonical SMILES for 7-[amino(methyl)amino]cyclohepta-1,3,6-trien-1-amine is CN(N)C1=CCC=CC=C1N.
What is the InChIKey of 7-[amino(methyl)amino]cyclohepta-1,3,6-trien-1-amine?
The InChIKey is SHKJUZOFOHQWNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3/c1-11(10)8-6-4-2-3-5-7(8)9/h2-3,5-6H,4,9-10H2,1H3.
What are the key properties of 7-[amino(methyl)amino]cyclohepta-1,3,6-trien-1-amine?
7-[amino(methyl)amino]cyclohepta-1,3,6-trien-1-amine has a molecular weight of 151.21 g/mol, XLogP of 0.48, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[amino(methyl)amino]cyclohepta-1,3,6-trien-1-amine is sourced from PubChem (CID 89146882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).