4-(aminomethyl)-7-hydroxy-3,5-dipropylchromen-2-one

C16H21NO3 — CID 174863098

IUPAC4-(aminomethyl)-7-hydroxy-3,5-dipropylchromen-2-one
SMILESCCCc1c(CN)c2c(CCC)cc(O)cc2oc1=O
InChIInChI=1S/C16H21NO3/c1-3-5-10-7-11(18)8-14-15(10)13(9-17)12(6-4-2)16(19)20-14/h7-8,18H,3-6,9,17H2,1-2H3
InChIKeyZFFHQNKABMQMKD-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.86
Rot. Bonds5

About 4-(aminomethyl)-7-hydroxy-3,5-dipropylchromen-2-one

4-(aminomethyl)-7-hydroxy-3,5-dipropylchromen-2-one (PubChem CID 174863098) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 4-(aminomethyl)-7-hydroxy-3,5-dipropylchromen-2-one.

Molecular Properties

Compound Name4-(aminomethyl)-7-hydroxy-3,5-dipropylchromen-2-one
PubChem CID174863098
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name4-(aminomethyl)-7-hydroxy-3,5-dipropylchromen-2-one
SMILESCCCc1c(CN)c2c(CCC)cc(O)cc2oc1=O
InChIInChI=1S/C16H21NO3/c1-3-5-10-7-11(18)8-14-15(10)13(9-17)12(6-4-2)16(19)20-14/h7-8,18H,3-6,9,17H2,1-2H3
InChIKeyZFFHQNKABMQMKD-UHFFFAOYSA-N
XLogP2.86
TPSA76.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.86
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-(aminomethyl)-7-hydroxy-3,5-dipropylchromen-2-one?
The IUPAC name of 4-(aminomethyl)-7-hydroxy-3,5-dipropylchromen-2-one (CID 174863098) is 4-(aminomethyl)-7-hydroxy-3,5-dipropylchromen-2-one.
What is the SMILES notation for 4-(aminomethyl)-7-hydroxy-3,5-dipropylchromen-2-one?
The canonical SMILES for 4-(aminomethyl)-7-hydroxy-3,5-dipropylchromen-2-one is CCCc1c(CN)c2c(CCC)cc(O)cc2oc1=O.
What is the InChIKey of 4-(aminomethyl)-7-hydroxy-3,5-dipropylchromen-2-one?
The InChIKey is ZFFHQNKABMQMKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-3-5-10-7-11(18)8-14-15(10)13(9-17)12(6-4-2)16(19)20-14/h7-8,18H,3-6,9,17H2,1-2H3.
What are the key properties of 4-(aminomethyl)-7-hydroxy-3,5-dipropylchromen-2-one?
4-(aminomethyl)-7-hydroxy-3,5-dipropylchromen-2-one has a molecular weight of 275.35 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-7-hydroxy-3,5-dipropylchromen-2-one is sourced from PubChem (CID 174863098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).