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

C19H22ClNO2 — CID 6917680

IUPAC2-[[2-(4-hydroxyphenyl)ethylamino]methyl]-3,4-dihydro-2H-naphthalen-1-one;hydrochloride
SMILESCl.O=C1c2ccccc2CCC1CNCCc1ccc(O)cc1
InChIInChI=1S/C19H21NO2.ClH/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;1H
InChIKeyVCZXZECZIRGUCZ-UHFFFAOYSA-N
MW331.84 g/mol
LogP3.39
Rot. Bonds5

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

2-[[2-(4-hydroxyphenyl)ethylamino]methyl]-3,4-dihydro-2H-naphthalen-1-one;hydrochloride (PubChem CID 6917680) has the molecular formula C19H22ClNO2 and a molecular weight of 331.84 g/mol. Its IUPAC name is 2-[[2-(4-hydroxyphenyl)ethylamino]methyl]-3,4-dihydro-2H-naphthalen-1-one;hydrochloride.

Molecular Properties

Compound Name2-[[2-(4-hydroxyphenyl)ethylamino]methyl]-3,4-dihydro-2H-naphthalen-1-one;hydrochloride
PubChem CID6917680
Molecular FormulaC19H22ClNO2
Molecular Weight331.84 g/mol
Exact Mass331.13
IUPAC Name2-[[2-(4-hydroxyphenyl)ethylamino]methyl]-3,4-dihydro-2H-naphthalen-1-one;hydrochloride
SMILESCl.O=C1c2ccccc2CCC1CNCCc1ccc(O)cc1
InChIInChI=1S/C19H21NO2.ClH/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;1H
InChIKeyVCZXZECZIRGUCZ-UHFFFAOYSA-N
XLogP3.39
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.84
LogP ≤ 53.39
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 2-[[2-(4-hydroxyphenyl)ethylamino]methyl]-3,4-dihydro-2H-naphthalen-1-one;hydrochloride?
The IUPAC name of 2-[[2-(4-hydroxyphenyl)ethylamino]methyl]-3,4-dihydro-2H-naphthalen-1-one;hydrochloride (CID 6917680) is 2-[[2-(4-hydroxyphenyl)ethylamino]methyl]-3,4-dihydro-2H-naphthalen-1-one;hydrochloride.
What is the SMILES notation for 2-[[2-(4-hydroxyphenyl)ethylamino]methyl]-3,4-dihydro-2H-naphthalen-1-one;hydrochloride?
The canonical SMILES for 2-[[2-(4-hydroxyphenyl)ethylamino]methyl]-3,4-dihydro-2H-naphthalen-1-one;hydrochloride is Cl.O=C1c2ccccc2CCC1CNCCc1ccc(O)cc1.
What is the InChIKey of 2-[[2-(4-hydroxyphenyl)ethylamino]methyl]-3,4-dihydro-2H-naphthalen-1-one;hydrochloride?
The InChIKey is VCZXZECZIRGUCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO2.ClH/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;1H.
What are the key properties of 2-[[2-(4-hydroxyphenyl)ethylamino]methyl]-3,4-dihydro-2H-naphthalen-1-one;hydrochloride?
2-[[2-(4-hydroxyphenyl)ethylamino]methyl]-3,4-dihydro-2H-naphthalen-1-one;hydrochloride has a molecular weight of 331.84 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-hydroxyphenyl)ethylamino]methyl]-3,4-dihydro-2H-naphthalen-1-one;hydrochloride is sourced from PubChem (CID 6917680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).