methanamine;1-N,2-N,4-trimethylcyclohexa-3,5-diene-1,2-diimine

C10H17N3 — CID 145125423

IUPACmethanamine;1-N,2-N,4-trimethylcyclohexa-3,5-diene-1,2-diimine
SMILESC/N=C1\C=CC(C)=C\C1=N/C.CN
InChIInChI=1S/C9H12N2.CH5N/c1-7-4-5-8(10-2)9(6-7)11-3;1-2/h4-6H,1-3H3;2H2,1H3/b10-8+,11-9+;
InChIKeySNTFURNYGKHNRN-HUISGVMCSA-N
MW179.27 g/mol
LogP1.22
Rot. Bonds

About methanamine;1-N,2-N,4-trimethylcyclohexa-3,5-diene-1,2-diimine

methanamine;1-N,2-N,4-trimethylcyclohexa-3,5-diene-1,2-diimine (PubChem CID 145125423) has the molecular formula C10H17N3 and a molecular weight of 179.27 g/mol. Its IUPAC name is methanamine;1-N,2-N,4-trimethylcyclohexa-3,5-diene-1,2-diimine.

Molecular Properties

Compound Namemethanamine;1-N,2-N,4-trimethylcyclohexa-3,5-diene-1,2-diimine
PubChem CID145125423
Molecular FormulaC10H17N3
Molecular Weight179.27 g/mol
Exact Mass179.14
IUPAC Namemethanamine;1-N,2-N,4-trimethylcyclohexa-3,5-diene-1,2-diimine
SMILESC/N=C1\C=CC(C)=C\C1=N/C.CN
InChIInChI=1S/C9H12N2.CH5N/c1-7-4-5-8(10-2)9(6-7)11-3;1-2/h4-6H,1-3H3;2H2,1H3/b10-8+,11-9+;
InChIKeySNTFURNYGKHNRN-HUISGVMCSA-N
XLogP1.22
TPSA50.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.27
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methanamine;1-N,2-N,4-trimethylcyclohexa-3,5-diene-1,2-diimine?
The IUPAC name of methanamine;1-N,2-N,4-trimethylcyclohexa-3,5-diene-1,2-diimine (CID 145125423) is methanamine;1-N,2-N,4-trimethylcyclohexa-3,5-diene-1,2-diimine.
What is the SMILES notation for methanamine;1-N,2-N,4-trimethylcyclohexa-3,5-diene-1,2-diimine?
The canonical SMILES for methanamine;1-N,2-N,4-trimethylcyclohexa-3,5-diene-1,2-diimine is C/N=C1\C=CC(C)=C\C1=N/C.CN.
What is the InChIKey of methanamine;1-N,2-N,4-trimethylcyclohexa-3,5-diene-1,2-diimine?
The InChIKey is SNTFURNYGKHNRN-HUISGVMCSA-N. The full InChI is InChI=1S/C9H12N2.CH5N/c1-7-4-5-8(10-2)9(6-7)11-3;1-2/h4-6H,1-3H3;2H2,1H3/b10-8+,11-9+;.
What are the key properties of methanamine;1-N,2-N,4-trimethylcyclohexa-3,5-diene-1,2-diimine?
methanamine;1-N,2-N,4-trimethylcyclohexa-3,5-diene-1,2-diimine has a molecular weight of 179.27 g/mol, XLogP of 1.22, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methanamine;1-N,2-N,4-trimethylcyclohexa-3,5-diene-1,2-diimine is sourced from PubChem (CID 145125423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).