1'-benzyl-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine];hydrochloride

C21H25Cl2N — CID 54583823

IUPAC1'-benzyl-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine];hydrochloride
SMILESCl.Clc1ccc2c(c1)CCCC21CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H24ClN.ClH/c22-19-8-9-20-18(15-19)7-4-10-21(20)11-13-23(14-12-21)16-17-5-2-1-3-6-17;/h1-3,5-6,8-9,15H,4,7,10-14,16H2;1H
InChIKeyHXBHROITUSUTAA-UHFFFAOYSA-N
MW362.34 g/mol
LogP5.63
Rot. Bonds2

About 1'-benzyl-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine];hydrochloride

1'-benzyl-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine];hydrochloride (PubChem CID 54583823) has the molecular formula C21H25Cl2N and a molecular weight of 362.34 g/mol. Its IUPAC name is 1'-benzyl-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine];hydrochloride.

Molecular Properties

Compound Name1'-benzyl-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine];hydrochloride
PubChem CID54583823
Molecular FormulaC21H25Cl2N
Molecular Weight362.34 g/mol
Exact Mass361.14
IUPAC Name1'-benzyl-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine];hydrochloride
SMILESCl.Clc1ccc2c(c1)CCCC21CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H24ClN.ClH/c22-19-8-9-20-18(15-19)7-4-10-21(20)11-13-23(14-12-21)16-17-5-2-1-3-6-17;/h1-3,5-6,8-9,15H,4,7,10-14,16H2;1H
InChIKeyHXBHROITUSUTAA-UHFFFAOYSA-N
XLogP5.63
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.34
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1'-benzyl-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine];hydrochloride?
The IUPAC name of 1'-benzyl-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine];hydrochloride (CID 54583823) is 1'-benzyl-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine];hydrochloride.
What is the SMILES notation for 1'-benzyl-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine];hydrochloride?
The canonical SMILES for 1'-benzyl-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine];hydrochloride is Cl.Clc1ccc2c(c1)CCCC21CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1'-benzyl-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine];hydrochloride?
The InChIKey is HXBHROITUSUTAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN.ClH/c22-19-8-9-20-18(15-19)7-4-10-21(20)11-13-23(14-12-21)16-17-5-2-1-3-6-17;/h1-3,5-6,8-9,15H,4,7,10-14,16H2;1H.
What are the key properties of 1'-benzyl-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine];hydrochloride?
1'-benzyl-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine];hydrochloride has a molecular weight of 362.34 g/mol, XLogP of 5.63, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-benzyl-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine];hydrochloride is sourced from PubChem (CID 54583823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).