3-methyl-4-[methyl(4-methylpentan-2-yl)amino]benzaldehyde

C15H23NO — CID 55040300

IUPAC3-methyl-4-[methyl(4-methylpentan-2-yl)amino]benzaldehyde
SMILESCc1cc(C=O)ccc1N(C)C(C)CC(C)C
InChIInChI=1S/C15H23NO/c1-11(2)8-13(4)16(5)15-7-6-14(10-17)9-12(15)3/h6-7,9-11,13H,8H2,1-5H3
InChIKeyDPKHTMYNIVZFIF-UHFFFAOYSA-N
MW233.35 g/mol
LogP3.68
Rot. Bonds5

About 3-methyl-4-[methyl(4-methylpentan-2-yl)amino]benzaldehyde

3-methyl-4-[methyl(4-methylpentan-2-yl)amino]benzaldehyde (PubChem CID 55040300) has the molecular formula C15H23NO and a molecular weight of 233.35 g/mol. Its IUPAC name is 3-methyl-4-[methyl(4-methylpentan-2-yl)amino]benzaldehyde.

Molecular Properties

Compound Name3-methyl-4-[methyl(4-methylpentan-2-yl)amino]benzaldehyde
PubChem CID55040300
Molecular FormulaC15H23NO
Molecular Weight233.35 g/mol
Exact Mass233.18
IUPAC Name3-methyl-4-[methyl(4-methylpentan-2-yl)amino]benzaldehyde
SMILESCc1cc(C=O)ccc1N(C)C(C)CC(C)C
InChIInChI=1S/C15H23NO/c1-11(2)8-13(4)16(5)15-7-6-14(10-17)9-12(15)3/h6-7,9-11,13H,8H2,1-5H3
InChIKeyDPKHTMYNIVZFIF-UHFFFAOYSA-N
XLogP3.68
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.35
LogP ≤ 53.68
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-methyl-4-[methyl(4-methylpentan-2-yl)amino]benzaldehyde?
The IUPAC name of 3-methyl-4-[methyl(4-methylpentan-2-yl)amino]benzaldehyde (CID 55040300) is 3-methyl-4-[methyl(4-methylpentan-2-yl)amino]benzaldehyde.
What is the SMILES notation for 3-methyl-4-[methyl(4-methylpentan-2-yl)amino]benzaldehyde?
The canonical SMILES for 3-methyl-4-[methyl(4-methylpentan-2-yl)amino]benzaldehyde is Cc1cc(C=O)ccc1N(C)C(C)CC(C)C.
What is the InChIKey of 3-methyl-4-[methyl(4-methylpentan-2-yl)amino]benzaldehyde?
The InChIKey is DPKHTMYNIVZFIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO/c1-11(2)8-13(4)16(5)15-7-6-14(10-17)9-12(15)3/h6-7,9-11,13H,8H2,1-5H3.
What are the key properties of 3-methyl-4-[methyl(4-methylpentan-2-yl)amino]benzaldehyde?
3-methyl-4-[methyl(4-methylpentan-2-yl)amino]benzaldehyde has a molecular weight of 233.35 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[methyl(4-methylpentan-2-yl)amino]benzaldehyde is sourced from PubChem (CID 55040300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).