3-amino-5-methyl-4-prop-2-ynoxybenzaldehyde

C11H11NO2 — CID 144807428

IUPAC3-amino-5-methyl-4-prop-2-ynoxybenzaldehyde
SMILESC#CCOc1c(C)cc(C=O)cc1N
InChIInChI=1S/C11H11NO2/c1-3-4-14-11-8(2)5-9(7-13)6-10(11)12/h1,5-7H,4,12H2,2H3
InChIKeyVFDQLPINNOARAK-UHFFFAOYSA-N
MW189.21 g/mol
LogP1.40
Rot. Bonds3

About 3-amino-5-methyl-4-prop-2-ynoxybenzaldehyde

3-amino-5-methyl-4-prop-2-ynoxybenzaldehyde (PubChem CID 144807428) has the molecular formula C11H11NO2 and a molecular weight of 189.21 g/mol. Its IUPAC name is 3-amino-5-methyl-4-prop-2-ynoxybenzaldehyde.

Molecular Properties

Compound Name3-amino-5-methyl-4-prop-2-ynoxybenzaldehyde
PubChem CID144807428
Molecular FormulaC11H11NO2
Molecular Weight189.21 g/mol
Exact Mass189.08
IUPAC Name3-amino-5-methyl-4-prop-2-ynoxybenzaldehyde
SMILESC#CCOc1c(C)cc(C=O)cc1N
InChIInChI=1S/C11H11NO2/c1-3-4-14-11-8(2)5-9(7-13)6-10(11)12/h1,5-7H,4,12H2,2H3
InChIKeyVFDQLPINNOARAK-UHFFFAOYSA-N
XLogP1.40
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 51.40
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-methyl-4-prop-2-ynoxybenzaldehyde?
The IUPAC name of 3-amino-5-methyl-4-prop-2-ynoxybenzaldehyde (CID 144807428) is 3-amino-5-methyl-4-prop-2-ynoxybenzaldehyde.
What is the SMILES notation for 3-amino-5-methyl-4-prop-2-ynoxybenzaldehyde?
The canonical SMILES for 3-amino-5-methyl-4-prop-2-ynoxybenzaldehyde is C#CCOc1c(C)cc(C=O)cc1N.
What is the InChIKey of 3-amino-5-methyl-4-prop-2-ynoxybenzaldehyde?
The InChIKey is VFDQLPINNOARAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2/c1-3-4-14-11-8(2)5-9(7-13)6-10(11)12/h1,5-7H,4,12H2,2H3.
What are the key properties of 3-amino-5-methyl-4-prop-2-ynoxybenzaldehyde?
3-amino-5-methyl-4-prop-2-ynoxybenzaldehyde has a molecular weight of 189.21 g/mol, XLogP of 1.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-methyl-4-prop-2-ynoxybenzaldehyde is sourced from PubChem (CID 144807428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).