4-methyl-2-(oxan-4-yliminomethyl)aniline

C13H18N2O — CID 171735268

IUPAC4-methyl-2-(oxan-4-yliminomethyl)aniline
SMILESCc1ccc(N)c(/C=N/C2CCOCC2)c1
InChIInChI=1S/C13H18N2O/c1-10-2-3-13(14)11(8-10)9-15-12-4-6-16-7-5-12/h2-3,8-9,12H,4-7,14H2,1H3/b15-9+
InChIKeySVHJXNJTLVKJRG-OQLLNIDSSA-N
MW218.30 g/mol
LogP2.18
Rot. Bonds2

About 4-methyl-2-(oxan-4-yliminomethyl)aniline

4-methyl-2-(oxan-4-yliminomethyl)aniline (PubChem CID 171735268) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is 4-methyl-2-(oxan-4-yliminomethyl)aniline.

Molecular Properties

Compound Name4-methyl-2-(oxan-4-yliminomethyl)aniline
PubChem CID171735268
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name4-methyl-2-(oxan-4-yliminomethyl)aniline
SMILESCc1ccc(N)c(/C=N/C2CCOCC2)c1
InChIInChI=1S/C13H18N2O/c1-10-2-3-13(14)11(8-10)9-15-12-4-6-16-7-5-12/h2-3,8-9,12H,4-7,14H2,1H3/b15-9+
InChIKeySVHJXNJTLVKJRG-OQLLNIDSSA-N
XLogP2.18
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(oxan-4-yliminomethyl)aniline?
The IUPAC name of 4-methyl-2-(oxan-4-yliminomethyl)aniline (CID 171735268) is 4-methyl-2-(oxan-4-yliminomethyl)aniline.
What is the SMILES notation for 4-methyl-2-(oxan-4-yliminomethyl)aniline?
The canonical SMILES for 4-methyl-2-(oxan-4-yliminomethyl)aniline is Cc1ccc(N)c(/C=N/C2CCOCC2)c1.
What is the InChIKey of 4-methyl-2-(oxan-4-yliminomethyl)aniline?
The InChIKey is SVHJXNJTLVKJRG-OQLLNIDSSA-N. The full InChI is InChI=1S/C13H18N2O/c1-10-2-3-13(14)11(8-10)9-15-12-4-6-16-7-5-12/h2-3,8-9,12H,4-7,14H2,1H3/b15-9+.
What are the key properties of 4-methyl-2-(oxan-4-yliminomethyl)aniline?
4-methyl-2-(oxan-4-yliminomethyl)aniline has a molecular weight of 218.30 g/mol, XLogP of 2.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(oxan-4-yliminomethyl)aniline is sourced from PubChem (CID 171735268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).