3-[benzyl(methyl)amino]-2,2-dimethylpropanal

C13H19NO — CID 62275792

IUPAC3-[benzyl(methyl)amino]-2,2-dimethylpropanal
SMILESCN(Cc1ccccc1)CC(C)(C)C=O
InChIInChI=1S/C13H19NO/c1-13(2,11-15)10-14(3)9-12-7-5-4-6-8-12/h4-8,11H,9-10H2,1-3H3
InChIKeyMIXVFNSHXRSKAF-UHFFFAOYSA-N
MW205.30 g/mol
LogP2.34
Rot. Bonds5

About 3-[benzyl(methyl)amino]-2,2-dimethylpropanal

3-[benzyl(methyl)amino]-2,2-dimethylpropanal (PubChem CID 62275792) has the molecular formula C13H19NO and a molecular weight of 205.30 g/mol. Its IUPAC name is 3-[benzyl(methyl)amino]-2,2-dimethylpropanal.

Molecular Properties

Compound Name3-[benzyl(methyl)amino]-2,2-dimethylpropanal
PubChem CID62275792
Molecular FormulaC13H19NO
Molecular Weight205.30 g/mol
Exact Mass205.15
IUPAC Name3-[benzyl(methyl)amino]-2,2-dimethylpropanal
SMILESCN(Cc1ccccc1)CC(C)(C)C=O
InChIInChI=1S/C13H19NO/c1-13(2,11-15)10-14(3)9-12-7-5-4-6-8-12/h4-8,11H,9-10H2,1-3H3
InChIKeyMIXVFNSHXRSKAF-UHFFFAOYSA-N
XLogP2.34
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[benzyl(methyl)amino]-2,2-dimethylpropanal?
The IUPAC name of 3-[benzyl(methyl)amino]-2,2-dimethylpropanal (CID 62275792) is 3-[benzyl(methyl)amino]-2,2-dimethylpropanal.
What is the SMILES notation for 3-[benzyl(methyl)amino]-2,2-dimethylpropanal?
The canonical SMILES for 3-[benzyl(methyl)amino]-2,2-dimethylpropanal is CN(Cc1ccccc1)CC(C)(C)C=O.
What is the InChIKey of 3-[benzyl(methyl)amino]-2,2-dimethylpropanal?
The InChIKey is MIXVFNSHXRSKAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO/c1-13(2,11-15)10-14(3)9-12-7-5-4-6-8-12/h4-8,11H,9-10H2,1-3H3.
What are the key properties of 3-[benzyl(methyl)amino]-2,2-dimethylpropanal?
3-[benzyl(methyl)amino]-2,2-dimethylpropanal has a molecular weight of 205.30 g/mol, XLogP of 2.34, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl(methyl)amino]-2,2-dimethylpropanal is sourced from PubChem (CID 62275792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).