3-[3-(3-aminophenyl)propyl]-4-hydroxychromen-2-one

C18H17NO3 — CID 54733322

IUPAC3-[3-(3-aminophenyl)propyl]-4-hydroxychromen-2-one
SMILESNc1cccc(CCCc2c(O)c3ccccc3oc2=O)c1
InChIInChI=1S/C18H17NO3/c19-13-7-3-5-12(11-13)6-4-9-15-17(20)14-8-1-2-10-16(14)22-18(15)21/h1-3,5,7-8,10-11,20H,4,6,9,19H2
InChIKeyJXGXZWDOHZKTPD-UHFFFAOYSA-N
MW295.34 g/mol
LogP3.26
Rot. Bonds4

About 3-[3-(3-aminophenyl)propyl]-4-hydroxychromen-2-one

3-[3-(3-aminophenyl)propyl]-4-hydroxychromen-2-one (PubChem CID 54733322) has the molecular formula C18H17NO3 and a molecular weight of 295.34 g/mol. Its IUPAC name is 3-[3-(3-aminophenyl)propyl]-4-hydroxychromen-2-one.

Molecular Properties

Compound Name3-[3-(3-aminophenyl)propyl]-4-hydroxychromen-2-one
PubChem CID54733322
Molecular FormulaC18H17NO3
Molecular Weight295.34 g/mol
Exact Mass295.12
IUPAC Name3-[3-(3-aminophenyl)propyl]-4-hydroxychromen-2-one
SMILESNc1cccc(CCCc2c(O)c3ccccc3oc2=O)c1
InChIInChI=1S/C18H17NO3/c19-13-7-3-5-12(11-13)6-4-9-15-17(20)14-8-1-2-10-16(14)22-18(15)21/h1-3,5,7-8,10-11,20H,4,6,9,19H2
InChIKeyJXGXZWDOHZKTPD-UHFFFAOYSA-N
XLogP3.26
TPSA76.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-3-[[3-[(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]methyl]chromen-2-one
CID 54706563
4-hydroxy-3-[(3-methylphenyl)methyl]chromen-2-one
CID 173160792
3-benzyl-4-hydroxychromen-2-one;ethane
CID 91487265
4-hydroxy-3-[3-(4-hydroxy-2-oxochromen-3-yl)-2-oxopropyl]chromen-2-one
CID 54677997
4-hydroxy-3-[(4-methylphenyl)methyl]chromen-2-one
CID 76852674
4-hydroxy-3-[3-(3-nitrophenoxy)propyl]chromen-2-one
CID 54688504
acetic acid;3-benzyl-4-hydroxychromen-2-one;methane
CID 160553428
4-hydroxy-3-prop-2-enylchromen-2-one
CID 54710499
4-hydroxy-3-(3-methylbut-2-enyl)chromen-2-one
CID 54706607
3-[(3-aminophenyl)methyl]-6-fluoro-4-methylchromen-2-one
CID 123603807
3-[3-(3,4-dimethoxyphenyl)-3-oxopropyl]-4-hydroxychromen-2-one
CID 123506918
4-hydroxy-3-methylchromen-2-one
CID 54687016

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-aminophenyl)propyl]-4-hydroxychromen-2-one?
The IUPAC name of 3-[3-(3-aminophenyl)propyl]-4-hydroxychromen-2-one (CID 54733322) is 3-[3-(3-aminophenyl)propyl]-4-hydroxychromen-2-one.
What is the SMILES notation for 3-[3-(3-aminophenyl)propyl]-4-hydroxychromen-2-one?
The canonical SMILES for 3-[3-(3-aminophenyl)propyl]-4-hydroxychromen-2-one is Nc1cccc(CCCc2c(O)c3ccccc3oc2=O)c1.
What is the InChIKey of 3-[3-(3-aminophenyl)propyl]-4-hydroxychromen-2-one?
The InChIKey is JXGXZWDOHZKTPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO3/c19-13-7-3-5-12(11-13)6-4-9-15-17(20)14-8-1-2-10-16(14)22-18(15)21/h1-3,5,7-8,10-11,20H,4,6,9,19H2.
What are the key properties of 3-[3-(3-aminophenyl)propyl]-4-hydroxychromen-2-one?
3-[3-(3-aminophenyl)propyl]-4-hydroxychromen-2-one has a molecular weight of 295.34 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-aminophenyl)propyl]-4-hydroxychromen-2-one is sourced from PubChem (CID 54733322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).