4-[3-(aminomethyl)phenyl]-7-(hydroxymethyl)chromen-2-one

C17H15NO3 — CID 151608759

IUPAC4-[3-(aminomethyl)phenyl]-7-(hydroxymethyl)chromen-2-one
SMILESNCc1cccc(-c2cc(=O)oc3cc(CO)ccc23)c1
InChIInChI=1S/C17H15NO3/c18-9-11-2-1-3-13(6-11)15-8-17(20)21-16-7-12(10-19)4-5-14(15)16/h1-8,19H,9-10,18H2
InChIKeyQMASJKXSRLEAEB-UHFFFAOYSA-N
MW281.31 g/mol
LogP2.41
Rot. Bonds3

About 4-[3-(aminomethyl)phenyl]-7-(hydroxymethyl)chromen-2-one

4-[3-(aminomethyl)phenyl]-7-(hydroxymethyl)chromen-2-one (PubChem CID 151608759) has the molecular formula C17H15NO3 and a molecular weight of 281.31 g/mol. Its IUPAC name is 4-[3-(aminomethyl)phenyl]-7-(hydroxymethyl)chromen-2-one.

Molecular Properties

Compound Name4-[3-(aminomethyl)phenyl]-7-(hydroxymethyl)chromen-2-one
PubChem CID151608759
Molecular FormulaC17H15NO3
Molecular Weight281.31 g/mol
Exact Mass281.11
IUPAC Name4-[3-(aminomethyl)phenyl]-7-(hydroxymethyl)chromen-2-one
SMILESNCc1cccc(-c2cc(=O)oc3cc(CO)ccc23)c1
InChIInChI=1S/C17H15NO3/c18-9-11-2-1-3-13(6-11)15-8-17(20)21-16-7-12(10-19)4-5-14(15)16/h1-8,19H,9-10,18H2
InChIKeyQMASJKXSRLEAEB-UHFFFAOYSA-N
XLogP2.41
TPSA76.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(aminomethyl)phenyl]-7-(hydroxymethyl)chromen-2-one?
The IUPAC name of 4-[3-(aminomethyl)phenyl]-7-(hydroxymethyl)chromen-2-one (CID 151608759) is 4-[3-(aminomethyl)phenyl]-7-(hydroxymethyl)chromen-2-one.
What is the SMILES notation for 4-[3-(aminomethyl)phenyl]-7-(hydroxymethyl)chromen-2-one?
The canonical SMILES for 4-[3-(aminomethyl)phenyl]-7-(hydroxymethyl)chromen-2-one is NCc1cccc(-c2cc(=O)oc3cc(CO)ccc23)c1.
What is the InChIKey of 4-[3-(aminomethyl)phenyl]-7-(hydroxymethyl)chromen-2-one?
The InChIKey is QMASJKXSRLEAEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3/c18-9-11-2-1-3-13(6-11)15-8-17(20)21-16-7-12(10-19)4-5-14(15)16/h1-8,19H,9-10,18H2.
What are the key properties of 4-[3-(aminomethyl)phenyl]-7-(hydroxymethyl)chromen-2-one?
4-[3-(aminomethyl)phenyl]-7-(hydroxymethyl)chromen-2-one has a molecular weight of 281.31 g/mol, XLogP of 2.41, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(aminomethyl)phenyl]-7-(hydroxymethyl)chromen-2-one is sourced from PubChem (CID 151608759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).