(2S)-2-[[2-(4-hydroxyphenyl)ethylamino]methyl]-3,4-dihydro-2H-naphthalen-1-one

C19H21NO2 — CID 6604730

IUPAC(2S)-2-[[2-(4-hydroxyphenyl)ethylamino]methyl]-3,4-dihydro-2H-naphthalen-1-one
SMILESO=C1c2ccccc2CC[C@H]1CNCCc1ccc(O)cc1
InChIInChI=1S/C19H21NO2/c21-17-9-5-14(6-10-17)11-12-20-13-16-8-7-15-3-1-2-4-18(15)19(16)22/h1-6,9-10,16,20-21H,7-8,11-13H2/t16-/m0/s1
InChIKeyPZZOEXPDTYIBPI-INIZCTEOSA-N
MW295.38 g/mol
LogP2.97
Rot. Bonds5

About (2S)-2-[[2-(4-hydroxyphenyl)ethylamino]methyl]-3,4-dihydro-2H-naphthalen-1-one

(2S)-2-[[2-(4-hydroxyphenyl)ethylamino]methyl]-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 6604730) has the molecular formula C19H21NO2 and a molecular weight of 295.38 g/mol. Its IUPAC name is (2S)-2-[[2-(4-hydroxyphenyl)ethylamino]methyl]-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name(2S)-2-[[2-(4-hydroxyphenyl)ethylamino]methyl]-3,4-dihydro-2H-naphthalen-1-one
PubChem CID6604730
Molecular FormulaC19H21NO2
Molecular Weight295.38 g/mol
Exact Mass295.16
IUPAC Name(2S)-2-[[2-(4-hydroxyphenyl)ethylamino]methyl]-3,4-dihydro-2H-naphthalen-1-one
SMILESO=C1c2ccccc2CC[C@H]1CNCCc1ccc(O)cc1
InChIInChI=1S/C19H21NO2/c21-17-9-5-14(6-10-17)11-12-20-13-16-8-7-15-3-1-2-4-18(15)19(16)22/h1-6,9-10,16,20-21H,7-8,11-13H2/t16-/m0/s1
InChIKeyPZZOEXPDTYIBPI-INIZCTEOSA-N
XLogP2.97
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(4-hydroxyphenyl)ethylamino]methyl]-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of (2S)-2-[[2-(4-hydroxyphenyl)ethylamino]methyl]-3,4-dihydro-2H-naphthalen-1-one (CID 6604730) is (2S)-2-[[2-(4-hydroxyphenyl)ethylamino]methyl]-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for (2S)-2-[[2-(4-hydroxyphenyl)ethylamino]methyl]-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for (2S)-2-[[2-(4-hydroxyphenyl)ethylamino]methyl]-3,4-dihydro-2H-naphthalen-1-one is O=C1c2ccccc2CC[C@H]1CNCCc1ccc(O)cc1.
What is the InChIKey of (2S)-2-[[2-(4-hydroxyphenyl)ethylamino]methyl]-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is PZZOEXPDTYIBPI-INIZCTEOSA-N. The full InChI is InChI=1S/C19H21NO2/c21-17-9-5-14(6-10-17)11-12-20-13-16-8-7-15-3-1-2-4-18(15)19(16)22/h1-6,9-10,16,20-21H,7-8,11-13H2/t16-/m0/s1.
What are the key properties of (2S)-2-[[2-(4-hydroxyphenyl)ethylamino]methyl]-3,4-dihydro-2H-naphthalen-1-one?
(2S)-2-[[2-(4-hydroxyphenyl)ethylamino]methyl]-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 295.38 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(4-hydroxyphenyl)ethylamino]methyl]-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 6604730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).