2-[[methyl-(3-methyl-1-oxobutan-2-yl)amino]methyl]cyclohexa-1,3-diene-1-carbaldehyde

C14H21NO2 — CID 177223851

IUPAC2-[[methyl-(3-methyl-1-oxobutan-2-yl)amino]methyl]cyclohexa-1,3-diene-1-carbaldehyde
SMILESCC(C)C(C=O)N(C)CC1=C(C=O)CCC=C1
InChIInChI=1S/C14H21NO2/c1-11(2)14(10-17)15(3)8-12-6-4-5-7-13(12)9-16/h4,6,9-11,14H,5,7-8H2,1-3H3
InChIKeyLDHNDKOHTUJMGB-UHFFFAOYSA-N
MW235.33 g/mol
LogP1.99
Rot. Bonds6

About 2-[[methyl-(3-methyl-1-oxobutan-2-yl)amino]methyl]cyclohexa-1,3-diene-1-carbaldehyde

2-[[methyl-(3-methyl-1-oxobutan-2-yl)amino]methyl]cyclohexa-1,3-diene-1-carbaldehyde (PubChem CID 177223851) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is 2-[[methyl-(3-methyl-1-oxobutan-2-yl)amino]methyl]cyclohexa-1,3-diene-1-carbaldehyde.

Molecular Properties

Compound Name2-[[methyl-(3-methyl-1-oxobutan-2-yl)amino]methyl]cyclohexa-1,3-diene-1-carbaldehyde
PubChem CID177223851
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name2-[[methyl-(3-methyl-1-oxobutan-2-yl)amino]methyl]cyclohexa-1,3-diene-1-carbaldehyde
SMILESCC(C)C(C=O)N(C)CC1=C(C=O)CCC=C1
InChIInChI=1S/C14H21NO2/c1-11(2)14(10-17)15(3)8-12-6-4-5-7-13(12)9-16/h4,6,9-11,14H,5,7-8H2,1-3H3
InChIKeyLDHNDKOHTUJMGB-UHFFFAOYSA-N
XLogP1.99
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 51.99
H-Bond Donors ≤ 50
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 2-[[methyl-(3-methyl-1-oxobutan-2-yl)amino]methyl]cyclohexa-1,3-diene-1-carbaldehyde?
The IUPAC name of 2-[[methyl-(3-methyl-1-oxobutan-2-yl)amino]methyl]cyclohexa-1,3-diene-1-carbaldehyde (CID 177223851) is 2-[[methyl-(3-methyl-1-oxobutan-2-yl)amino]methyl]cyclohexa-1,3-diene-1-carbaldehyde.
What is the SMILES notation for 2-[[methyl-(3-methyl-1-oxobutan-2-yl)amino]methyl]cyclohexa-1,3-diene-1-carbaldehyde?
The canonical SMILES for 2-[[methyl-(3-methyl-1-oxobutan-2-yl)amino]methyl]cyclohexa-1,3-diene-1-carbaldehyde is CC(C)C(C=O)N(C)CC1=C(C=O)CCC=C1.
What is the InChIKey of 2-[[methyl-(3-methyl-1-oxobutan-2-yl)amino]methyl]cyclohexa-1,3-diene-1-carbaldehyde?
The InChIKey is LDHNDKOHTUJMGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-11(2)14(10-17)15(3)8-12-6-4-5-7-13(12)9-16/h4,6,9-11,14H,5,7-8H2,1-3H3.
What are the key properties of 2-[[methyl-(3-methyl-1-oxobutan-2-yl)amino]methyl]cyclohexa-1,3-diene-1-carbaldehyde?
2-[[methyl-(3-methyl-1-oxobutan-2-yl)amino]methyl]cyclohexa-1,3-diene-1-carbaldehyde has a molecular weight of 235.33 g/mol, XLogP of 1.99, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[methyl-(3-methyl-1-oxobutan-2-yl)amino]methyl]cyclohexa-1,3-diene-1-carbaldehyde is sourced from PubChem (CID 177223851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).