4-amino-2,2-dimethylbutanal;anisole

C13H21NO2 — CID 143953540

IUPAC4-amino-2,2-dimethylbutanal;anisole
SMILESCC(C)(C=O)CCN.COc1ccccc1
InChIInChI=1S/C7H8O.C6H13NO/c1-8-7-5-3-2-4-6-7;1-6(2,5-8)3-4-7/h2-6H,1H3;5H,3-4,7H2,1-2H3
InChIKeySEWLVYJCORCTQV-UHFFFAOYSA-N
MW223.32 g/mol
LogP2.26
Rot. Bonds4

About 4-amino-2,2-dimethylbutanal;anisole

4-amino-2,2-dimethylbutanal;anisole (PubChem CID 143953540) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is 4-amino-2,2-dimethylbutanal;anisole.

Molecular Properties

Compound Name4-amino-2,2-dimethylbutanal;anisole
PubChem CID143953540
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name4-amino-2,2-dimethylbutanal;anisole
SMILESCC(C)(C=O)CCN.COc1ccccc1
InChIInChI=1S/C7H8O.C6H13NO/c1-8-7-5-3-2-4-6-7;1-6(2,5-8)3-4-7/h2-6H,1H3;5H,3-4,7H2,1-2H3
InChIKeySEWLVYJCORCTQV-UHFFFAOYSA-N
XLogP2.26
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2,2-dimethylbutanal;anisole?
The IUPAC name of 4-amino-2,2-dimethylbutanal;anisole (CID 143953540) is 4-amino-2,2-dimethylbutanal;anisole.
What is the SMILES notation for 4-amino-2,2-dimethylbutanal;anisole?
The canonical SMILES for 4-amino-2,2-dimethylbutanal;anisole is CC(C)(C=O)CCN.COc1ccccc1.
What is the InChIKey of 4-amino-2,2-dimethylbutanal;anisole?
The InChIKey is SEWLVYJCORCTQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O.C6H13NO/c1-8-7-5-3-2-4-6-7;1-6(2,5-8)3-4-7/h2-6H,1H3;5H,3-4,7H2,1-2H3.
What are the key properties of 4-amino-2,2-dimethylbutanal;anisole?
4-amino-2,2-dimethylbutanal;anisole has a molecular weight of 223.32 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2,2-dimethylbutanal;anisole is sourced from PubChem (CID 143953540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).