4-(aminomethyl)-7-phenylmethoxychromen-2-one

C17H15NO3 — CID 44542042

IUPAC4-(aminomethyl)-7-phenylmethoxychromen-2-one
SMILESNCc1cc(=O)oc2cc(OCc3ccccc3)ccc12
InChIInChI=1S/C17H15NO3/c18-10-13-8-17(19)21-16-9-14(6-7-15(13)16)20-11-12-4-2-1-3-5-12/h1-9H,10-11,18H2
InChIKeyXCWHFSADYQMGEA-UHFFFAOYSA-N
MW281.31 g/mol
LogP2.83
Rot. Bonds4

About 4-(aminomethyl)-7-phenylmethoxychromen-2-one

4-(aminomethyl)-7-phenylmethoxychromen-2-one (PubChem CID 44542042) has the molecular formula C17H15NO3 and a molecular weight of 281.31 g/mol. Its IUPAC name is 4-(aminomethyl)-7-phenylmethoxychromen-2-one.

Molecular Properties

Compound Name4-(aminomethyl)-7-phenylmethoxychromen-2-one
PubChem CID44542042
Molecular FormulaC17H15NO3
Molecular Weight281.31 g/mol
Exact Mass281.11
IUPAC Name4-(aminomethyl)-7-phenylmethoxychromen-2-one
SMILESNCc1cc(=O)oc2cc(OCc3ccccc3)ccc12
InChIInChI=1S/C17H15NO3/c18-10-13-8-17(19)21-16-9-14(6-7-15(13)16)20-11-12-4-2-1-3-5-12/h1-9H,10-11,18H2
InChIKeyXCWHFSADYQMGEA-UHFFFAOYSA-N
XLogP2.83
TPSA65.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.83
H-Bond Donors ≤ 51
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-(aminomethyl)-7-phenylmethoxychromen-2-one?
The IUPAC name of 4-(aminomethyl)-7-phenylmethoxychromen-2-one (CID 44542042) is 4-(aminomethyl)-7-phenylmethoxychromen-2-one.
What is the SMILES notation for 4-(aminomethyl)-7-phenylmethoxychromen-2-one?
The canonical SMILES for 4-(aminomethyl)-7-phenylmethoxychromen-2-one is NCc1cc(=O)oc2cc(OCc3ccccc3)ccc12.
What is the InChIKey of 4-(aminomethyl)-7-phenylmethoxychromen-2-one?
The InChIKey is XCWHFSADYQMGEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3/c18-10-13-8-17(19)21-16-9-14(6-7-15(13)16)20-11-12-4-2-1-3-5-12/h1-9H,10-11,18H2.
What are the key properties of 4-(aminomethyl)-7-phenylmethoxychromen-2-one?
4-(aminomethyl)-7-phenylmethoxychromen-2-one has a molecular weight of 281.31 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-7-phenylmethoxychromen-2-one is sourced from PubChem (CID 44542042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).