[4-(aminomethyl)-2-methanimidoylphenyl]-(oxan-2-yl)azanide

C13H18N3O- — CID 143716887

IUPAC[4-(aminomethyl)-2-methanimidoylphenyl]-(oxan-2-yl)azanide
SMILES[H]/N=C/c1cc(CN)ccc1[N-]C1CCCCO1
InChIInChI=1S/C13H18N3O/c14-8-10-4-5-12(11(7-10)9-15)16-13-3-1-2-6-17-13/h4-5,7,9,13,15H,1-3,6,8,14H2/q-1/b15-9+
InChIKeyMUSSNNMBAQHRDF-OQLLNIDSSA-N
MW232.31 g/mol
LogP2.67
Rot. Bonds4

About [4-(aminomethyl)-2-methanimidoylphenyl]-(oxan-2-yl)azanide

[4-(aminomethyl)-2-methanimidoylphenyl]-(oxan-2-yl)azanide (PubChem CID 143716887) has the molecular formula C13H18N3O- and a molecular weight of 232.31 g/mol. Its IUPAC name is [4-(aminomethyl)-2-methanimidoylphenyl]-(oxan-2-yl)azanide.

Molecular Properties

Compound Name[4-(aminomethyl)-2-methanimidoylphenyl]-(oxan-2-yl)azanide
PubChem CID143716887
Molecular FormulaC13H18N3O-
Molecular Weight232.31 g/mol
Exact Mass232.15
IUPAC Name[4-(aminomethyl)-2-methanimidoylphenyl]-(oxan-2-yl)azanide
SMILES[H]/N=C/c1cc(CN)ccc1[N-]C1CCCCO1
InChIInChI=1S/C13H18N3O/c14-8-10-4-5-12(11(7-10)9-15)16-13-3-1-2-6-17-13/h4-5,7,9,13,15H,1-3,6,8,14H2/q-1/b15-9+
InChIKeyMUSSNNMBAQHRDF-OQLLNIDSSA-N
XLogP2.67
TPSA73.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.31
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 [4-(aminomethyl)-2-methanimidoylphenyl]-(oxan-2-yl)azanide?
The IUPAC name of [4-(aminomethyl)-2-methanimidoylphenyl]-(oxan-2-yl)azanide (CID 143716887) is [4-(aminomethyl)-2-methanimidoylphenyl]-(oxan-2-yl)azanide.
What is the SMILES notation for [4-(aminomethyl)-2-methanimidoylphenyl]-(oxan-2-yl)azanide?
The canonical SMILES for [4-(aminomethyl)-2-methanimidoylphenyl]-(oxan-2-yl)azanide is [H]/N=C/c1cc(CN)ccc1[N-]C1CCCCO1.
What is the InChIKey of [4-(aminomethyl)-2-methanimidoylphenyl]-(oxan-2-yl)azanide?
The InChIKey is MUSSNNMBAQHRDF-OQLLNIDSSA-N. The full InChI is InChI=1S/C13H18N3O/c14-8-10-4-5-12(11(7-10)9-15)16-13-3-1-2-6-17-13/h4-5,7,9,13,15H,1-3,6,8,14H2/q-1/b15-9+.
What are the key properties of [4-(aminomethyl)-2-methanimidoylphenyl]-(oxan-2-yl)azanide?
[4-(aminomethyl)-2-methanimidoylphenyl]-(oxan-2-yl)azanide has a molecular weight of 232.31 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(aminomethyl)-2-methanimidoylphenyl]-(oxan-2-yl)azanide is sourced from PubChem (CID 143716887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).