4-(3-amino-4-hydroxyphenoxy)benzaldehyde;ethane

C21H35NO3 — CID 91598019

IUPAC4-(3-amino-4-hydroxyphenoxy)benzaldehyde;ethane
SMILESCC.CC.CC.CC.Nc1cc(Oc2ccc(C=O)cc2)ccc1O
InChIInChI=1S/C13H11NO3.4C2H6/c14-12-7-11(5-6-13(12)16)17-10-3-1-9(8-15)2-4-10;4*1-2/h1-8,16H,14H2;4*1-2H3
InChIKeyXKMIVPVFCQZJGR-UHFFFAOYSA-N
MW349.52 g/mol
LogP6.68
Rot. Bonds3

About 4-(3-amino-4-hydroxyphenoxy)benzaldehyde;ethane

4-(3-amino-4-hydroxyphenoxy)benzaldehyde;ethane (PubChem CID 91598019) has the molecular formula C21H35NO3 and a molecular weight of 349.52 g/mol. Its IUPAC name is 4-(3-amino-4-hydroxyphenoxy)benzaldehyde;ethane.

Molecular Properties

Compound Name4-(3-amino-4-hydroxyphenoxy)benzaldehyde;ethane
PubChem CID91598019
Molecular FormulaC21H35NO3
Molecular Weight349.52 g/mol
Exact Mass349.26
IUPAC Name4-(3-amino-4-hydroxyphenoxy)benzaldehyde;ethane
SMILESCC.CC.CC.CC.Nc1cc(Oc2ccc(C=O)cc2)ccc1O
InChIInChI=1S/C13H11NO3.4C2H6/c14-12-7-11(5-6-13(12)16)17-10-3-1-9(8-15)2-4-10;4*1-2/h1-8,16H,14H2;4*1-2H3
InChIKeyXKMIVPVFCQZJGR-UHFFFAOYSA-N
XLogP6.68
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.52
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-amino-4-hydroxyphenoxy)benzaldehyde;ethane?
The IUPAC name of 4-(3-amino-4-hydroxyphenoxy)benzaldehyde;ethane (CID 91598019) is 4-(3-amino-4-hydroxyphenoxy)benzaldehyde;ethane.
What is the SMILES notation for 4-(3-amino-4-hydroxyphenoxy)benzaldehyde;ethane?
The canonical SMILES for 4-(3-amino-4-hydroxyphenoxy)benzaldehyde;ethane is CC.CC.CC.CC.Nc1cc(Oc2ccc(C=O)cc2)ccc1O.
What is the InChIKey of 4-(3-amino-4-hydroxyphenoxy)benzaldehyde;ethane?
The InChIKey is XKMIVPVFCQZJGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO3.4C2H6/c14-12-7-11(5-6-13(12)16)17-10-3-1-9(8-15)2-4-10;4*1-2/h1-8,16H,14H2;4*1-2H3.
What are the key properties of 4-(3-amino-4-hydroxyphenoxy)benzaldehyde;ethane?
4-(3-amino-4-hydroxyphenoxy)benzaldehyde;ethane has a molecular weight of 349.52 g/mol, XLogP of 6.68, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-amino-4-hydroxyphenoxy)benzaldehyde;ethane is sourced from PubChem (CID 91598019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).