3-[methyl-[2-[(2-methylpropan-2-yl)oxy]ethyl]amino]benzenecarboximidamide

C14H23N3O — CID 112589680

IUPAC3-[methyl-[2-[(2-methylpropan-2-yl)oxy]ethyl]amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(N(C)CCOC(C)(C)C)c1
InChIInChI=1S/C14H23N3O/c1-14(2,3)18-9-8-17(4)12-7-5-6-11(10-12)13(15)16/h5-7,10H,8-9H2,1-4H3,(H3,15,16)
InChIKeyCNDBIEIFHDJSRY-UHFFFAOYSA-N
MW249.36 g/mol
LogP2.22
Rot. Bonds5

About 3-[methyl-[2-[(2-methylpropan-2-yl)oxy]ethyl]amino]benzenecarboximidamide

3-[methyl-[2-[(2-methylpropan-2-yl)oxy]ethyl]amino]benzenecarboximidamide (PubChem CID 112589680) has the molecular formula C14H23N3O and a molecular weight of 249.36 g/mol. Its IUPAC name is 3-[methyl-[2-[(2-methylpropan-2-yl)oxy]ethyl]amino]benzenecarboximidamide.

Molecular Properties

Compound Name3-[methyl-[2-[(2-methylpropan-2-yl)oxy]ethyl]amino]benzenecarboximidamide
PubChem CID112589680
Molecular FormulaC14H23N3O
Molecular Weight249.36 g/mol
Exact Mass249.18
IUPAC Name3-[methyl-[2-[(2-methylpropan-2-yl)oxy]ethyl]amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(N(C)CCOC(C)(C)C)c1
InChIInChI=1S/C14H23N3O/c1-14(2,3)18-9-8-17(4)12-7-5-6-11(10-12)13(15)16/h5-7,10H,8-9H2,1-4H3,(H3,15,16)
InChIKeyCNDBIEIFHDJSRY-UHFFFAOYSA-N
XLogP2.22
TPSA62.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[2-[(2-methylpropan-2-yl)oxy]ethyl]amino]benzenecarboximidamide?
The IUPAC name of 3-[methyl-[2-[(2-methylpropan-2-yl)oxy]ethyl]amino]benzenecarboximidamide (CID 112589680) is 3-[methyl-[2-[(2-methylpropan-2-yl)oxy]ethyl]amino]benzenecarboximidamide.
What is the SMILES notation for 3-[methyl-[2-[(2-methylpropan-2-yl)oxy]ethyl]amino]benzenecarboximidamide?
The canonical SMILES for 3-[methyl-[2-[(2-methylpropan-2-yl)oxy]ethyl]amino]benzenecarboximidamide is [H]/N=C(\N)c1cccc(N(C)CCOC(C)(C)C)c1.
What is the InChIKey of 3-[methyl-[2-[(2-methylpropan-2-yl)oxy]ethyl]amino]benzenecarboximidamide?
The InChIKey is CNDBIEIFHDJSRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O/c1-14(2,3)18-9-8-17(4)12-7-5-6-11(10-12)13(15)16/h5-7,10H,8-9H2,1-4H3,(H3,15,16).
What are the key properties of 3-[methyl-[2-[(2-methylpropan-2-yl)oxy]ethyl]amino]benzenecarboximidamide?
3-[methyl-[2-[(2-methylpropan-2-yl)oxy]ethyl]amino]benzenecarboximidamide has a molecular weight of 249.36 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[2-[(2-methylpropan-2-yl)oxy]ethyl]amino]benzenecarboximidamide is sourced from PubChem (CID 112589680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).