(3S)-3-[(2-phenylethylamino)methyl]-2,3-dihydrochromen-4-one

C18H19NO2 — CID 97355769

IUPAC(3S)-3-[(2-phenylethylamino)methyl]-2,3-dihydrochromen-4-one
SMILESO=C1c2ccccc2OC[C@@H]1CNCCc1ccccc1
InChIInChI=1S/C18H19NO2/c20-18-15(13-21-17-9-5-4-8-16(17)18)12-19-11-10-14-6-2-1-3-7-14/h1-9,15,19H,10-13H2/t15-/m0/s1
InChIKeyAXYNWRXSIUOJMQ-HNNXBMFYSA-N
MW281.36 g/mol
LogP2.71
Rot. Bonds5

About (3S)-3-[(2-phenylethylamino)methyl]-2,3-dihydrochromen-4-one

(3S)-3-[(2-phenylethylamino)methyl]-2,3-dihydrochromen-4-one (PubChem CID 97355769) has the molecular formula C18H19NO2 and a molecular weight of 281.36 g/mol. Its IUPAC name is (3S)-3-[(2-phenylethylamino)methyl]-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name(3S)-3-[(2-phenylethylamino)methyl]-2,3-dihydrochromen-4-one
PubChem CID97355769
Molecular FormulaC18H19NO2
Molecular Weight281.36 g/mol
Exact Mass281.14
IUPAC Name(3S)-3-[(2-phenylethylamino)methyl]-2,3-dihydrochromen-4-one
SMILESO=C1c2ccccc2OC[C@@H]1CNCCc1ccccc1
InChIInChI=1S/C18H19NO2/c20-18-15(13-21-17-9-5-4-8-16(17)18)12-19-11-10-14-6-2-1-3-7-14/h1-9,15,19H,10-13H2/t15-/m0/s1
InChIKeyAXYNWRXSIUOJMQ-HNNXBMFYSA-N
XLogP2.71
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-phenylethylamino)methyl]-3,4-dihydro-2H-naphthalen-1-one
CID 10062167
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-phenylethanamine;oxalic acid
CID 2850688
(3S)-3-prop-2-enyl-2,3-dihydrochromen-4-one
CID 177402596
dimethyl-[[(3S)-4-oxo-2,3-dihydrochromen-3-yl]methyl]azanium
CID 7210424
2-(hydroxymethyl)-5-[(2-phenylethylamino)methyl]-6,7-dihydro-5H-1-benzothiophen-4-one
CID 14721583
3-[(4-methoxyanilino)methyl]-2,3-dihydrochromen-4-one
CID 56693784
2-[(2-phenylethylamino)methyl]cyclopentan-1-one
CID 57039935
2-(3,5-difluorophenyl)-N-(2,3-dihydro-1-benzofuran-3-ylmethyl)ethanamine
CID 79218778
2-[(2-phenylethylamino)methyl]cyclopentan-1-one;hydrochloride
CID 70543037
3-but-3-enyl-2,3-dihydrochromen-4-one
CID 10536113
3-(butylaminomethyl)-7-methyl-2,3-dihydrochromen-4-one
CID 117067249
7-methoxy-3-(2-phenylethyl)-2,3-dihydrochromen-4-one
CID 54329755

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(2-phenylethylamino)methyl]-2,3-dihydrochromen-4-one?
The IUPAC name of (3S)-3-[(2-phenylethylamino)methyl]-2,3-dihydrochromen-4-one (CID 97355769) is (3S)-3-[(2-phenylethylamino)methyl]-2,3-dihydrochromen-4-one.
What is the SMILES notation for (3S)-3-[(2-phenylethylamino)methyl]-2,3-dihydrochromen-4-one?
The canonical SMILES for (3S)-3-[(2-phenylethylamino)methyl]-2,3-dihydrochromen-4-one is O=C1c2ccccc2OC[C@@H]1CNCCc1ccccc1.
What is the InChIKey of (3S)-3-[(2-phenylethylamino)methyl]-2,3-dihydrochromen-4-one?
The InChIKey is AXYNWRXSIUOJMQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H19NO2/c20-18-15(13-21-17-9-5-4-8-16(17)18)12-19-11-10-14-6-2-1-3-7-14/h1-9,15,19H,10-13H2/t15-/m0/s1.
What are the key properties of (3S)-3-[(2-phenylethylamino)methyl]-2,3-dihydrochromen-4-one?
(3S)-3-[(2-phenylethylamino)methyl]-2,3-dihydrochromen-4-one has a molecular weight of 281.36 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(2-phenylethylamino)methyl]-2,3-dihydrochromen-4-one is sourced from PubChem (CID 97355769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).