4-(1-aminoethyl)-3-benzyl-5-ethenylchromen-2-one

C20H19NO2 — CID 174704762

IUPAC4-(1-aminoethyl)-3-benzyl-5-ethenylchromen-2-one
SMILESC=Cc1cccc2oc(=O)c(Cc3ccccc3)c(C(C)N)c12
InChIInChI=1S/C20H19NO2/c1-3-15-10-7-11-17-19(15)18(13(2)21)16(20(22)23-17)12-14-8-5-4-6-9-14/h3-11,13H,1,12,21H2,2H3
InChIKeyFCFLEDVAMLSAAN-UHFFFAOYSA-N
MW305.38 g/mol
LogP4.05
Rot. Bonds4

About 4-(1-aminoethyl)-3-benzyl-5-ethenylchromen-2-one

4-(1-aminoethyl)-3-benzyl-5-ethenylchromen-2-one (PubChem CID 174704762) has the molecular formula C20H19NO2 and a molecular weight of 305.38 g/mol. Its IUPAC name is 4-(1-aminoethyl)-3-benzyl-5-ethenylchromen-2-one.

Molecular Properties

Compound Name4-(1-aminoethyl)-3-benzyl-5-ethenylchromen-2-one
PubChem CID174704762
Molecular FormulaC20H19NO2
Molecular Weight305.38 g/mol
Exact Mass305.14
IUPAC Name4-(1-aminoethyl)-3-benzyl-5-ethenylchromen-2-one
SMILESC=Cc1cccc2oc(=O)c(Cc3ccccc3)c(C(C)N)c12
InChIInChI=1S/C20H19NO2/c1-3-15-10-7-11-17-19(15)18(13(2)21)16(20(22)23-17)12-14-8-5-4-6-9-14/h3-11,13H,1,12,21H2,2H3
InChIKeyFCFLEDVAMLSAAN-UHFFFAOYSA-N
XLogP4.05
TPSA56.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-benzyl-4-hydroxychromen-2-one;ethane
CID 91487265
2-(2-benzyl-3-ethenylphenyl)propan-2-amine;hydrochloride
CID 173170448
3-acetyl-4-benzylchromen-2-one
CID 100994271
acetic acid;3-benzyl-4-hydroxychromen-2-one;methane
CID 160553428
3-benzyl-4-ethenylbenzene-1,2-dicarboxamide
CID 174922883
4-ethenyl-3-methyl-1-benzofuran-2-carboxylic acid
CID 68713889
prop-2-enyl 2-(3-benzyl-4,7-dimethyl-2-oxochromen-5-yl)oxyacetate
CID 4914747
CID 172712410
CID 172712410
4-hydroxy-3-[[3-[(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]methyl]chromen-2-one
CID 54706563
(2S)-2-(3-benzyl-4,7-dimethyl-2-oxochromen-5-yl)oxypropanoic acid
CID 1342333
1-ethenyl-3-[(2-ethylphenyl)methyl]-2-methylbenzene;ethylbenzene
CID 142480467
3-benzyl-4,7-dihydroxychromen-2-one
CID 54682330

Frequently Asked Questions

What is the IUPAC name of 4-(1-aminoethyl)-3-benzyl-5-ethenylchromen-2-one?
The IUPAC name of 4-(1-aminoethyl)-3-benzyl-5-ethenylchromen-2-one (CID 174704762) is 4-(1-aminoethyl)-3-benzyl-5-ethenylchromen-2-one.
What is the SMILES notation for 4-(1-aminoethyl)-3-benzyl-5-ethenylchromen-2-one?
The canonical SMILES for 4-(1-aminoethyl)-3-benzyl-5-ethenylchromen-2-one is C=Cc1cccc2oc(=O)c(Cc3ccccc3)c(C(C)N)c12.
What is the InChIKey of 4-(1-aminoethyl)-3-benzyl-5-ethenylchromen-2-one?
The InChIKey is FCFLEDVAMLSAAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO2/c1-3-15-10-7-11-17-19(15)18(13(2)21)16(20(22)23-17)12-14-8-5-4-6-9-14/h3-11,13H,1,12,21H2,2H3.
What are the key properties of 4-(1-aminoethyl)-3-benzyl-5-ethenylchromen-2-one?
4-(1-aminoethyl)-3-benzyl-5-ethenylchromen-2-one has a molecular weight of 305.38 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-aminoethyl)-3-benzyl-5-ethenylchromen-2-one is sourced from PubChem (CID 174704762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).