1-(3-methylphenoxy)butane-2,3-diimine

C11H14N2O — CID 142848853

IUPAC1-(3-methylphenoxy)butane-2,3-diimine
SMILES[H]/N=C(C)/C(COc1cccc(C)c1)=N\[H]
InChIInChI=1S/C11H14N2O/c1-8-4-3-5-10(6-8)14-7-11(13)9(2)12/h3-6,12-13H,7H2,1-2H3/b12-9+,13-11-
InChIKeyCXVPCIKEMWPHOX-NYGJOUKGSA-N
MW190.25 g/mol
LogP2.43
Rot. Bonds4

About 1-(3-methylphenoxy)butane-2,3-diimine

1-(3-methylphenoxy)butane-2,3-diimine (PubChem CID 142848853) has the molecular formula C11H14N2O and a molecular weight of 190.25 g/mol. Its IUPAC name is 1-(3-methylphenoxy)butane-2,3-diimine.

Molecular Properties

Compound Name1-(3-methylphenoxy)butane-2,3-diimine
PubChem CID142848853
Molecular FormulaC11H14N2O
Molecular Weight190.25 g/mol
Exact Mass190.11
IUPAC Name1-(3-methylphenoxy)butane-2,3-diimine
SMILES[H]/N=C(C)/C(COc1cccc(C)c1)=N\[H]
InChIInChI=1S/C11H14N2O/c1-8-4-3-5-10(6-8)14-7-11(13)9(2)12/h3-6,12-13H,7H2,1-2H3/b12-9+,13-11-
InChIKeyCXVPCIKEMWPHOX-NYGJOUKGSA-N
XLogP2.43
TPSA56.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.25
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-3-[(E)-2-methylbut-2-enoxy]benzene
CID 142973314
1-(3-methylphenoxy)butan-2-one
CID 19100291
1-methyl-3-[4-(3-methylphenoxy)butoxy]benzene
CID 2237989
(3,5-dimethylphenyl) 2-(3-methylphenoxy)acetate
CID 19167596
N-methyl-2-(3-methylphenoxy)acetamide
CID 15943355
2-[(3-methylphenoxy)methyl]prop-2-ene-1-thiol
CID 103073629
ethane;1-ethoxy-3-methylbenzene;methanol
CID 142994688
1-methyl-3-[6-(3-methylphenoxy)hexoxy]benzene
CID 2304788
2-(3-methylphenoxy)-1-(5-methylthiophen-2-yl)ethanone
CID 43612220
2-(3-methylphenoxy)-N,N-di(propan-2-yl)acetamide
CID 892170
methyl-[2-(3-methylphenoxy)ethyl]azanium
CID 7131761
trimethyl-[2-(3-methylphenoxy)ethyl]azanium iodide
CID 160571786

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenoxy)butane-2,3-diimine?
The IUPAC name of 1-(3-methylphenoxy)butane-2,3-diimine (CID 142848853) is 1-(3-methylphenoxy)butane-2,3-diimine.
What is the SMILES notation for 1-(3-methylphenoxy)butane-2,3-diimine?
The canonical SMILES for 1-(3-methylphenoxy)butane-2,3-diimine is [H]/N=C(C)/C(COc1cccc(C)c1)=N\[H].
What is the InChIKey of 1-(3-methylphenoxy)butane-2,3-diimine?
The InChIKey is CXVPCIKEMWPHOX-NYGJOUKGSA-N. The full InChI is InChI=1S/C11H14N2O/c1-8-4-3-5-10(6-8)14-7-11(13)9(2)12/h3-6,12-13H,7H2,1-2H3/b12-9+,13-11-.
What are the key properties of 1-(3-methylphenoxy)butane-2,3-diimine?
1-(3-methylphenoxy)butane-2,3-diimine has a molecular weight of 190.25 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenoxy)butane-2,3-diimine is sourced from PubChem (CID 142848853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).