1-[(4-benzhydrylpiperazin-1-yl)methyl]-6-bromonaphthalen-2-ol

C28H27BrN2O — CID 2419105

IUPAC1-[(4-benzhydrylpiperazin-1-yl)methyl]-6-bromonaphthalen-2-ol
SMILESOc1ccc2cc(Br)ccc2c1CN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C28H27BrN2O/c29-24-12-13-25-23(19-24)11-14-27(32)26(25)20-30-15-17-31(18-16-30)28(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-14,19,28,32H,15-18,20H2
InChIKeyFBZLNYGQMGEZJG-UHFFFAOYSA-N
MW487.44 g/mol
LogP6.22
Rot. Bonds5

About 1-[(4-benzhydrylpiperazin-1-yl)methyl]-6-bromonaphthalen-2-ol

1-[(4-benzhydrylpiperazin-1-yl)methyl]-6-bromonaphthalen-2-ol (PubChem CID 2419105) has the molecular formula C28H27BrN2O and a molecular weight of 487.44 g/mol. Its IUPAC name is 1-[(4-benzhydrylpiperazin-1-yl)methyl]-6-bromonaphthalen-2-ol.

Molecular Properties

Compound Name1-[(4-benzhydrylpiperazin-1-yl)methyl]-6-bromonaphthalen-2-ol
PubChem CID2419105
Molecular FormulaC28H27BrN2O
Molecular Weight487.44 g/mol
Exact Mass486.13
IUPAC Name1-[(4-benzhydrylpiperazin-1-yl)methyl]-6-bromonaphthalen-2-ol
SMILESOc1ccc2cc(Br)ccc2c1CN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C28H27BrN2O/c29-24-12-13-25-23(19-24)11-14-27(32)26(25)20-30-15-17-31(18-16-30)28(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-14,19,28,32H,15-18,20H2
InChIKeyFBZLNYGQMGEZJG-UHFFFAOYSA-N
XLogP6.22
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.44
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

6-bromo-1-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]naphthalen-2-ol
CID 2406663
1-[[4-[2-hydroxy-3-[4-[(2-hydroxynaphthalen-1-yl)methyl]piperazin-1-yl]propyl]piperazin-1-yl]methyl]naphthalen-2-ol
CID 23878911
1-benzyl-6-bromonaphthalen-2-ol
CID 132564991
3-(4-benzhydrylpiperazin-1-yl)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]propanamide
CID 135909189
6-bromo-1-[[(3S)-3-(trifluoromethyl)piperidin-1-yl]methyl]naphthalen-2-ol
CID 27081266
1-benzhydryl-4-(naphthalen-1-ylmethyl)piperazine
CID 3431056
(1S)-2-(4-benzhydrylpiperazin-1-yl)-1-(4-bromophenyl)ethanol
CID 28746869
4-[(4-benzhydrylpiperazin-1-yl)methyl]benzo[h]chromen-2-one
CID 3331670
2-[4-[(R)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]acetic acid;dihydrochloride
CID 68930763
3-[(4-benzhydrylpiperazin-1-yl)methyl]dibenzofuran-2-ol
CID 2129253
4-[[4-(2-hydroxyethyl)piperazin-1-yl]-phenylmethyl]benzene-1,2-diol;dihydrochloride
CID 156599355
1-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]naphthalen-2-ol
CID 2845612

Frequently Asked Questions

What is the IUPAC name of 1-[(4-benzhydrylpiperazin-1-yl)methyl]-6-bromonaphthalen-2-ol?
The IUPAC name of 1-[(4-benzhydrylpiperazin-1-yl)methyl]-6-bromonaphthalen-2-ol (CID 2419105) is 1-[(4-benzhydrylpiperazin-1-yl)methyl]-6-bromonaphthalen-2-ol.
What is the SMILES notation for 1-[(4-benzhydrylpiperazin-1-yl)methyl]-6-bromonaphthalen-2-ol?
The canonical SMILES for 1-[(4-benzhydrylpiperazin-1-yl)methyl]-6-bromonaphthalen-2-ol is Oc1ccc2cc(Br)ccc2c1CN1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 1-[(4-benzhydrylpiperazin-1-yl)methyl]-6-bromonaphthalen-2-ol?
The InChIKey is FBZLNYGQMGEZJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27BrN2O/c29-24-12-13-25-23(19-24)11-14-27(32)26(25)20-30-15-17-31(18-16-30)28(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-14,19,28,32H,15-18,20H2.
What are the key properties of 1-[(4-benzhydrylpiperazin-1-yl)methyl]-6-bromonaphthalen-2-ol?
1-[(4-benzhydrylpiperazin-1-yl)methyl]-6-bromonaphthalen-2-ol has a molecular weight of 487.44 g/mol, XLogP of 6.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-benzhydrylpiperazin-1-yl)methyl]-6-bromonaphthalen-2-ol is sourced from PubChem (CID 2419105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).