4-[butan-2-yl(ethyl)amino]-2-methylbenzaldehyde

C14H21NO — CID 62135587

IUPAC4-[butan-2-yl(ethyl)amino]-2-methylbenzaldehyde
SMILESCCC(C)N(CC)c1ccc(C=O)c(C)c1
InChIInChI=1S/C14H21NO/c1-5-12(4)15(6-2)14-8-7-13(10-16)11(3)9-14/h7-10,12H,5-6H2,1-4H3
InChIKeyZYQNHUAYEGRYHD-UHFFFAOYSA-N
MW219.33 g/mol
LogP3.43
Rot. Bonds5

About 4-[butan-2-yl(ethyl)amino]-2-methylbenzaldehyde

4-[butan-2-yl(ethyl)amino]-2-methylbenzaldehyde (PubChem CID 62135587) has the molecular formula C14H21NO and a molecular weight of 219.33 g/mol. Its IUPAC name is 4-[butan-2-yl(ethyl)amino]-2-methylbenzaldehyde.

Molecular Properties

Compound Name4-[butan-2-yl(ethyl)amino]-2-methylbenzaldehyde
PubChem CID62135587
Molecular FormulaC14H21NO
Molecular Weight219.33 g/mol
Exact Mass219.16
IUPAC Name4-[butan-2-yl(ethyl)amino]-2-methylbenzaldehyde
SMILESCCC(C)N(CC)c1ccc(C=O)c(C)c1
InChIInChI=1S/C14H21NO/c1-5-12(4)15(6-2)14-8-7-13(10-16)11(3)9-14/h7-10,12H,5-6H2,1-4H3
InChIKeyZYQNHUAYEGRYHD-UHFFFAOYSA-N
XLogP3.43
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 53.43
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 4-[butan-2-yl(ethyl)amino]-2-methylbenzaldehyde?
The IUPAC name of 4-[butan-2-yl(ethyl)amino]-2-methylbenzaldehyde (CID 62135587) is 4-[butan-2-yl(ethyl)amino]-2-methylbenzaldehyde.
What is the SMILES notation for 4-[butan-2-yl(ethyl)amino]-2-methylbenzaldehyde?
The canonical SMILES for 4-[butan-2-yl(ethyl)amino]-2-methylbenzaldehyde is CCC(C)N(CC)c1ccc(C=O)c(C)c1.
What is the InChIKey of 4-[butan-2-yl(ethyl)amino]-2-methylbenzaldehyde?
The InChIKey is ZYQNHUAYEGRYHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO/c1-5-12(4)15(6-2)14-8-7-13(10-16)11(3)9-14/h7-10,12H,5-6H2,1-4H3.
What are the key properties of 4-[butan-2-yl(ethyl)amino]-2-methylbenzaldehyde?
4-[butan-2-yl(ethyl)amino]-2-methylbenzaldehyde has a molecular weight of 219.33 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[butan-2-yl(ethyl)amino]-2-methylbenzaldehyde is sourced from PubChem (CID 62135587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).