5-(methylamino)-2-(oxan-4-yloxy)benzaldehyde

C13H17NO3 — CID 163770124

IUPAC5-(methylamino)-2-(oxan-4-yloxy)benzaldehyde
SMILESCNc1ccc(OC2CCOCC2)c(C=O)c1
InChIInChI=1S/C13H17NO3/c1-14-11-2-3-13(10(8-11)9-15)17-12-4-6-16-7-5-12/h2-3,8-9,12,14H,4-7H2,1H3
InChIKeyMFRMQWVEAIFIJC-UHFFFAOYSA-N
MW235.28 g/mol
LogP2.10
Rot. Bonds4

About 5-(methylamino)-2-(oxan-4-yloxy)benzaldehyde

5-(methylamino)-2-(oxan-4-yloxy)benzaldehyde (PubChem CID 163770124) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 5-(methylamino)-2-(oxan-4-yloxy)benzaldehyde.

Molecular Properties

Compound Name5-(methylamino)-2-(oxan-4-yloxy)benzaldehyde
PubChem CID163770124
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name5-(methylamino)-2-(oxan-4-yloxy)benzaldehyde
SMILESCNc1ccc(OC2CCOCC2)c(C=O)c1
InChIInChI=1S/C13H17NO3/c1-14-11-2-3-13(10(8-11)9-15)17-12-4-6-16-7-5-12/h2-3,8-9,12,14H,4-7H2,1H3
InChIKeyMFRMQWVEAIFIJC-UHFFFAOYSA-N
XLogP2.10
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(methylamino)-2-(oxan-4-yloxy)benzaldehyde?
The IUPAC name of 5-(methylamino)-2-(oxan-4-yloxy)benzaldehyde (CID 163770124) is 5-(methylamino)-2-(oxan-4-yloxy)benzaldehyde.
What is the SMILES notation for 5-(methylamino)-2-(oxan-4-yloxy)benzaldehyde?
The canonical SMILES for 5-(methylamino)-2-(oxan-4-yloxy)benzaldehyde is CNc1ccc(OC2CCOCC2)c(C=O)c1.
What is the InChIKey of 5-(methylamino)-2-(oxan-4-yloxy)benzaldehyde?
The InChIKey is MFRMQWVEAIFIJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-14-11-2-3-13(10(8-11)9-15)17-12-4-6-16-7-5-12/h2-3,8-9,12,14H,4-7H2,1H3.
What are the key properties of 5-(methylamino)-2-(oxan-4-yloxy)benzaldehyde?
5-(methylamino)-2-(oxan-4-yloxy)benzaldehyde has a molecular weight of 235.28 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methylamino)-2-(oxan-4-yloxy)benzaldehyde is sourced from PubChem (CID 163770124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).