6-bromo-1-[(4-methylpiperazin-1-yl)methyl]naphthalen-2-ol

C16H19BrN2O — CID 2480303

IUPAC6-bromo-1-[(4-methylpiperazin-1-yl)methyl]naphthalen-2-ol
SMILESCN1CCN(Cc2c(O)ccc3cc(Br)ccc23)CC1
InChIInChI=1S/C16H19BrN2O/c1-18-6-8-19(9-7-18)11-15-14-4-3-13(17)10-12(14)2-5-16(15)20/h2-5,10,20H,6-9,11H2,1H3
InChIKeyAWPWKYKUKZMFHZ-UHFFFAOYSA-N
MW335.25 g/mol
LogP3.06
Rot. Bonds2

About 6-bromo-1-[(4-methylpiperazin-1-yl)methyl]naphthalen-2-ol

6-bromo-1-[(4-methylpiperazin-1-yl)methyl]naphthalen-2-ol (PubChem CID 2480303) has the molecular formula C16H19BrN2O and a molecular weight of 335.25 g/mol. Its IUPAC name is 6-bromo-1-[(4-methylpiperazin-1-yl)methyl]naphthalen-2-ol.

Molecular Properties

Compound Name6-bromo-1-[(4-methylpiperazin-1-yl)methyl]naphthalen-2-ol
PubChem CID2480303
Molecular FormulaC16H19BrN2O
Molecular Weight335.25 g/mol
Exact Mass334.07
IUPAC Name6-bromo-1-[(4-methylpiperazin-1-yl)methyl]naphthalen-2-ol
SMILESCN1CCN(Cc2c(O)ccc3cc(Br)ccc23)CC1
InChIInChI=1S/C16H19BrN2O/c1-18-6-8-19(9-7-18)11-15-14-4-3-13(17)10-12(14)2-5-16(15)20/h2-5,10,20H,6-9,11H2,1H3
InChIKeyAWPWKYKUKZMFHZ-UHFFFAOYSA-N
XLogP3.06
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.25
LogP ≤ 53.06
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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Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-[(4-methylpiperazin-1-yl)methyl]naphthalen-2-ol?
The IUPAC name of 6-bromo-1-[(4-methylpiperazin-1-yl)methyl]naphthalen-2-ol (CID 2480303) is 6-bromo-1-[(4-methylpiperazin-1-yl)methyl]naphthalen-2-ol.
What is the SMILES notation for 6-bromo-1-[(4-methylpiperazin-1-yl)methyl]naphthalen-2-ol?
The canonical SMILES for 6-bromo-1-[(4-methylpiperazin-1-yl)methyl]naphthalen-2-ol is CN1CCN(Cc2c(O)ccc3cc(Br)ccc23)CC1.
What is the InChIKey of 6-bromo-1-[(4-methylpiperazin-1-yl)methyl]naphthalen-2-ol?
The InChIKey is AWPWKYKUKZMFHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2O/c1-18-6-8-19(9-7-18)11-15-14-4-3-13(17)10-12(14)2-5-16(15)20/h2-5,10,20H,6-9,11H2,1H3.
What are the key properties of 6-bromo-1-[(4-methylpiperazin-1-yl)methyl]naphthalen-2-ol?
6-bromo-1-[(4-methylpiperazin-1-yl)methyl]naphthalen-2-ol has a molecular weight of 335.25 g/mol, XLogP of 3.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-[(4-methylpiperazin-1-yl)methyl]naphthalen-2-ol is sourced from PubChem (CID 2480303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).