ethanamine;4-imino-3-methylidenecyclohexa-1,5-dien-1-amine

C9H15N3 — CID 172622553

IUPACethanamine;4-imino-3-methylidenecyclohexa-1,5-dien-1-amine
SMILESCCN.[H]/N=C1\C=CC(N)=CC1=C
InChIInChI=1S/C7H8N2.C2H7N/c1-5-4-6(8)2-3-7(5)9;1-2-3/h2-4,9H,1,8H2;2-3H2,1H3/b9-7+;
InChIKeyAHYUIMDBSGOZMZ-BXTVWIJMSA-N
MW165.24 g/mol
LogP0.94
Rot. Bonds

About ethanamine;4-imino-3-methylidenecyclohexa-1,5-dien-1-amine

ethanamine;4-imino-3-methylidenecyclohexa-1,5-dien-1-amine (PubChem CID 172622553) has the molecular formula C9H15N3 and a molecular weight of 165.24 g/mol. Its IUPAC name is ethanamine;4-imino-3-methylidenecyclohexa-1,5-dien-1-amine.

Molecular Properties

Compound Nameethanamine;4-imino-3-methylidenecyclohexa-1,5-dien-1-amine
PubChem CID172622553
Molecular FormulaC9H15N3
Molecular Weight165.24 g/mol
Exact Mass165.13
IUPAC Nameethanamine;4-imino-3-methylidenecyclohexa-1,5-dien-1-amine
SMILESCCN.[H]/N=C1\C=CC(N)=CC1=C
InChIInChI=1S/C7H8N2.C2H7N/c1-5-4-6(8)2-3-7(5)9;1-2-3/h2-4,9H,1,8H2;2-3H2,1H3/b9-7+;
InChIKeyAHYUIMDBSGOZMZ-BXTVWIJMSA-N
XLogP0.94
TPSA75.89 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.24
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethanamine;4-imino-3-methylidenecyclohexa-1,5-dien-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethanamine;4-imino-3-methylidenecyclohexa-1,5-dien-1-amine?
The IUPAC name of ethanamine;4-imino-3-methylidenecyclohexa-1,5-dien-1-amine (CID 172622553) is ethanamine;4-imino-3-methylidenecyclohexa-1,5-dien-1-amine.
What is the SMILES notation for ethanamine;4-imino-3-methylidenecyclohexa-1,5-dien-1-amine?
The canonical SMILES for ethanamine;4-imino-3-methylidenecyclohexa-1,5-dien-1-amine is CCN.[H]/N=C1\C=CC(N)=CC1=C.
What is the InChIKey of ethanamine;4-imino-3-methylidenecyclohexa-1,5-dien-1-amine?
The InChIKey is AHYUIMDBSGOZMZ-BXTVWIJMSA-N. The full InChI is InChI=1S/C7H8N2.C2H7N/c1-5-4-6(8)2-3-7(5)9;1-2-3/h2-4,9H,1,8H2;2-3H2,1H3/b9-7+;.
What are the key properties of ethanamine;4-imino-3-methylidenecyclohexa-1,5-dien-1-amine?
ethanamine;4-imino-3-methylidenecyclohexa-1,5-dien-1-amine has a molecular weight of 165.24 g/mol, XLogP of 0.94, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethanamine;4-imino-3-methylidenecyclohexa-1,5-dien-1-amine is sourced from PubChem (CID 172622553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).