N-(cyclohepta-2,4,6-trien-1-ylideneamino)-N-(methylamino)methanamine

C9H13N3 — CID 90942133

IUPACN-(cyclohepta-2,4,6-trien-1-ylideneamino)-N-(methylamino)methanamine
SMILESCNN(C)N=c1cccccc1
InChIInChI=1S/C9H13N3/c1-10-12(2)11-9-7-5-3-4-6-8-9/h3-8,10H,1-2H3
InChIKeyLQBWCYQFKQOBRV-UHFFFAOYSA-N
MW163.22 g/mol
LogP0.57
Rot. Bonds2

About N-(cyclohepta-2,4,6-trien-1-ylideneamino)-N-(methylamino)methanamine

N-(cyclohepta-2,4,6-trien-1-ylideneamino)-N-(methylamino)methanamine (PubChem CID 90942133) has the molecular formula C9H13N3 and a molecular weight of 163.22 g/mol. Its IUPAC name is N-(cyclohepta-2,4,6-trien-1-ylideneamino)-N-(methylamino)methanamine.

Molecular Properties

Compound NameN-(cyclohepta-2,4,6-trien-1-ylideneamino)-N-(methylamino)methanamine
PubChem CID90942133
Molecular FormulaC9H13N3
Molecular Weight163.22 g/mol
Exact Mass163.11
IUPAC NameN-(cyclohepta-2,4,6-trien-1-ylideneamino)-N-(methylamino)methanamine
SMILESCNN(C)N=c1cccccc1
InChIInChI=1S/C9H13N3/c1-10-12(2)11-9-7-5-3-4-6-8-9/h3-8,10H,1-2H3
InChIKeyLQBWCYQFKQOBRV-UHFFFAOYSA-N
XLogP0.57
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(cyclohepta-2,4,6-trien-1-ylideneamino)-N-(methylamino)methanamine?
The IUPAC name of N-(cyclohepta-2,4,6-trien-1-ylideneamino)-N-(methylamino)methanamine (CID 90942133) is N-(cyclohepta-2,4,6-trien-1-ylideneamino)-N-(methylamino)methanamine.
What is the SMILES notation for N-(cyclohepta-2,4,6-trien-1-ylideneamino)-N-(methylamino)methanamine?
The canonical SMILES for N-(cyclohepta-2,4,6-trien-1-ylideneamino)-N-(methylamino)methanamine is CNN(C)N=c1cccccc1.
What is the InChIKey of N-(cyclohepta-2,4,6-trien-1-ylideneamino)-N-(methylamino)methanamine?
The InChIKey is LQBWCYQFKQOBRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3/c1-10-12(2)11-9-7-5-3-4-6-8-9/h3-8,10H,1-2H3.
What are the key properties of N-(cyclohepta-2,4,6-trien-1-ylideneamino)-N-(methylamino)methanamine?
N-(cyclohepta-2,4,6-trien-1-ylideneamino)-N-(methylamino)methanamine has a molecular weight of 163.22 g/mol, XLogP of 0.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohepta-2,4,6-trien-1-ylideneamino)-N-(methylamino)methanamine is sourced from PubChem (CID 90942133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).