4-amino-3-methoxy-2,5-dimethylbenzaldehyde

C10H13NO2 — CID 87192325

IUPAC4-amino-3-methoxy-2,5-dimethylbenzaldehyde
SMILESCOc1c(C)c(C=O)cc(C)c1N
InChIInChI=1S/C10H13NO2/c1-6-4-8(5-12)7(2)10(13-3)9(6)11/h4-5H,11H2,1-3H3
InChIKeyGANYAYNOWLOWQE-UHFFFAOYSA-N
MW179.22 g/mol
LogP1.71
Rot. Bonds2

About 4-amino-3-methoxy-2,5-dimethylbenzaldehyde

4-amino-3-methoxy-2,5-dimethylbenzaldehyde (PubChem CID 87192325) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is 4-amino-3-methoxy-2,5-dimethylbenzaldehyde.

Molecular Properties

Compound Name4-amino-3-methoxy-2,5-dimethylbenzaldehyde
PubChem CID87192325
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Name4-amino-3-methoxy-2,5-dimethylbenzaldehyde
SMILESCOc1c(C)c(C=O)cc(C)c1N
InChIInChI=1S/C10H13NO2/c1-6-4-8(5-12)7(2)10(13-3)9(6)11/h4-5H,11H2,1-3H3
InChIKeyGANYAYNOWLOWQE-UHFFFAOYSA-N
XLogP1.71
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4-amino-3-methoxy-2,5-dimethylbenzaldehyde?
The IUPAC name of 4-amino-3-methoxy-2,5-dimethylbenzaldehyde (CID 87192325) is 4-amino-3-methoxy-2,5-dimethylbenzaldehyde.
What is the SMILES notation for 4-amino-3-methoxy-2,5-dimethylbenzaldehyde?
The canonical SMILES for 4-amino-3-methoxy-2,5-dimethylbenzaldehyde is COc1c(C)c(C=O)cc(C)c1N.
What is the InChIKey of 4-amino-3-methoxy-2,5-dimethylbenzaldehyde?
The InChIKey is GANYAYNOWLOWQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2/c1-6-4-8(5-12)7(2)10(13-3)9(6)11/h4-5H,11H2,1-3H3.
What are the key properties of 4-amino-3-methoxy-2,5-dimethylbenzaldehyde?
4-amino-3-methoxy-2,5-dimethylbenzaldehyde has a molecular weight of 179.22 g/mol, XLogP of 1.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-methoxy-2,5-dimethylbenzaldehyde is sourced from PubChem (CID 87192325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).