3-amino-2-ethylbenzaldehyde

C9H11NO — CID 22259616

IUPAC3-amino-2-ethylbenzaldehyde
SMILESCCc1c(N)cccc1C=O
InChIInChI=1S/C9H11NO/c1-2-8-7(6-11)4-3-5-9(8)10/h3-6H,2,10H2,1H3
InChIKeyYXSBDBFWNLFXHW-UHFFFAOYSA-N
MW149.19 g/mol
LogP1.64
Rot. Bonds2

About 3-amino-2-ethylbenzaldehyde

3-amino-2-ethylbenzaldehyde (PubChem CID 22259616) has the molecular formula C9H11NO and a molecular weight of 149.19 g/mol. Its IUPAC name is 3-amino-2-ethylbenzaldehyde.

Molecular Properties

Compound Name3-amino-2-ethylbenzaldehyde
PubChem CID22259616
Molecular FormulaC9H11NO
Molecular Weight149.19 g/mol
Exact Mass149.08
IUPAC Name3-amino-2-ethylbenzaldehyde
SMILESCCc1c(N)cccc1C=O
InChIInChI=1S/C9H11NO/c1-2-8-7(6-11)4-3-5-9(8)10/h3-6H,2,10H2,1H3
InChIKeyYXSBDBFWNLFXHW-UHFFFAOYSA-N
XLogP1.64
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.19
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-ethylbenzaldehyde?
The IUPAC name of 3-amino-2-ethylbenzaldehyde (CID 22259616) is 3-amino-2-ethylbenzaldehyde.
What is the SMILES notation for 3-amino-2-ethylbenzaldehyde?
The canonical SMILES for 3-amino-2-ethylbenzaldehyde is CCc1c(N)cccc1C=O.
What is the InChIKey of 3-amino-2-ethylbenzaldehyde?
The InChIKey is YXSBDBFWNLFXHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO/c1-2-8-7(6-11)4-3-5-9(8)10/h3-6H,2,10H2,1H3.
What are the key properties of 3-amino-2-ethylbenzaldehyde?
3-amino-2-ethylbenzaldehyde has a molecular weight of 149.19 g/mol, XLogP of 1.64, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-ethylbenzaldehyde is sourced from PubChem (CID 22259616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).