2-[2-hydroxyethyl(pentan-3-yl)amino]benzaldehyde

C14H21NO2 — CID 54994145

IUPAC2-[2-hydroxyethyl(pentan-3-yl)amino]benzaldehyde
SMILESCCC(CC)N(CCO)c1ccccc1C=O
InChIInChI=1S/C14H21NO2/c1-3-13(4-2)15(9-10-16)14-8-6-5-7-12(14)11-17/h5-8,11,13,16H,3-4,9-10H2,1-2H3
InChIKeyIKVIELBUEKXYOB-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.49
Rot. Bonds7

About 2-[2-hydroxyethyl(pentan-3-yl)amino]benzaldehyde

2-[2-hydroxyethyl(pentan-3-yl)amino]benzaldehyde (PubChem CID 54994145) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is 2-[2-hydroxyethyl(pentan-3-yl)amino]benzaldehyde.

Molecular Properties

Compound Name2-[2-hydroxyethyl(pentan-3-yl)amino]benzaldehyde
PubChem CID54994145
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name2-[2-hydroxyethyl(pentan-3-yl)amino]benzaldehyde
SMILESCCC(CC)N(CCO)c1ccccc1C=O
InChIInChI=1S/C14H21NO2/c1-3-13(4-2)15(9-10-16)14-8-6-5-7-12(14)11-17/h5-8,11,13,16H,3-4,9-10H2,1-2H3
InChIKeyIKVIELBUEKXYOB-UHFFFAOYSA-N
XLogP2.49
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.49
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 2-[2-hydroxyethyl(pentan-3-yl)amino]benzaldehyde?
The IUPAC name of 2-[2-hydroxyethyl(pentan-3-yl)amino]benzaldehyde (CID 54994145) is 2-[2-hydroxyethyl(pentan-3-yl)amino]benzaldehyde.
What is the SMILES notation for 2-[2-hydroxyethyl(pentan-3-yl)amino]benzaldehyde?
The canonical SMILES for 2-[2-hydroxyethyl(pentan-3-yl)amino]benzaldehyde is CCC(CC)N(CCO)c1ccccc1C=O.
What is the InChIKey of 2-[2-hydroxyethyl(pentan-3-yl)amino]benzaldehyde?
The InChIKey is IKVIELBUEKXYOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-3-13(4-2)15(9-10-16)14-8-6-5-7-12(14)11-17/h5-8,11,13,16H,3-4,9-10H2,1-2H3.
What are the key properties of 2-[2-hydroxyethyl(pentan-3-yl)amino]benzaldehyde?
2-[2-hydroxyethyl(pentan-3-yl)amino]benzaldehyde has a molecular weight of 235.33 g/mol, XLogP of 2.49, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxyethyl(pentan-3-yl)amino]benzaldehyde is sourced from PubChem (CID 54994145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).