2-[1-(3,4-dihydro-1H-isochromen-1-yl)ethyl]-4-phenylpiperidine;hydrochloride

C22H28ClNO — CID 67556759

IUPAC2-[1-(3,4-dihydro-1H-isochromen-1-yl)ethyl]-4-phenylpiperidine;hydrochloride
SMILESCC(C1CC(c2ccccc2)CCN1)C1OCCc2ccccc21.Cl
InChIInChI=1S/C22H27NO.ClH/c1-16(22-20-10-6-5-9-18(20)12-14-24-22)21-15-19(11-13-23-21)17-7-3-2-4-8-17;/h2-10,16,19,21-23H,11-15H2,1H3;1H
InChIKeyBHRQKVZZAGSSOD-UHFFFAOYSA-N
MW357.92 g/mol
LogP4.89
Rot. Bonds3

About 2-[1-(3,4-dihydro-1H-isochromen-1-yl)ethyl]-4-phenylpiperidine;hydrochloride

2-[1-(3,4-dihydro-1H-isochromen-1-yl)ethyl]-4-phenylpiperidine;hydrochloride (PubChem CID 67556759) has the molecular formula C22H28ClNO and a molecular weight of 357.92 g/mol. Its IUPAC name is 2-[1-(3,4-dihydro-1H-isochromen-1-yl)ethyl]-4-phenylpiperidine;hydrochloride.

Molecular Properties

Compound Name2-[1-(3,4-dihydro-1H-isochromen-1-yl)ethyl]-4-phenylpiperidine;hydrochloride
PubChem CID67556759
Molecular FormulaC22H28ClNO
Molecular Weight357.92 g/mol
Exact Mass357.19
IUPAC Name2-[1-(3,4-dihydro-1H-isochromen-1-yl)ethyl]-4-phenylpiperidine;hydrochloride
SMILESCC(C1CC(c2ccccc2)CCN1)C1OCCc2ccccc21.Cl
InChIInChI=1S/C22H27NO.ClH/c1-16(22-20-10-6-5-9-18(20)12-14-24-22)21-15-19(11-13-23-21)17-7-3-2-4-8-17;/h2-10,16,19,21-23H,11-15H2,1H3;1H
InChIKeyBHRQKVZZAGSSOD-UHFFFAOYSA-N
XLogP4.89
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.92
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,4-dihydro-1H-isochromen-1-yl)ethyl]-4-phenylpiperidine;hydrochloride?
The IUPAC name of 2-[1-(3,4-dihydro-1H-isochromen-1-yl)ethyl]-4-phenylpiperidine;hydrochloride (CID 67556759) is 2-[1-(3,4-dihydro-1H-isochromen-1-yl)ethyl]-4-phenylpiperidine;hydrochloride.
What is the SMILES notation for 2-[1-(3,4-dihydro-1H-isochromen-1-yl)ethyl]-4-phenylpiperidine;hydrochloride?
The canonical SMILES for 2-[1-(3,4-dihydro-1H-isochromen-1-yl)ethyl]-4-phenylpiperidine;hydrochloride is CC(C1CC(c2ccccc2)CCN1)C1OCCc2ccccc21.Cl.
What is the InChIKey of 2-[1-(3,4-dihydro-1H-isochromen-1-yl)ethyl]-4-phenylpiperidine;hydrochloride?
The InChIKey is BHRQKVZZAGSSOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO.ClH/c1-16(22-20-10-6-5-9-18(20)12-14-24-22)21-15-19(11-13-23-21)17-7-3-2-4-8-17;/h2-10,16,19,21-23H,11-15H2,1H3;1H.
What are the key properties of 2-[1-(3,4-dihydro-1H-isochromen-1-yl)ethyl]-4-phenylpiperidine;hydrochloride?
2-[1-(3,4-dihydro-1H-isochromen-1-yl)ethyl]-4-phenylpiperidine;hydrochloride has a molecular weight of 357.92 g/mol, XLogP of 4.89, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,4-dihydro-1H-isochromen-1-yl)ethyl]-4-phenylpiperidine;hydrochloride is sourced from PubChem (CID 67556759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).