1-[[(5-bromopyridin-1-ium-2-yl)amino]methyl]naphthalen-2-ol

C16H14BrN2O+ — CID 6957100

IUPAC1-[[(5-bromopyridin-1-ium-2-yl)amino]methyl]naphthalen-2-ol
SMILESOc1ccc2ccccc2c1CNc1ccc(Br)c[nH+]1
InChIInChI=1S/C16H13BrN2O/c17-12-6-8-16(18-9-12)19-10-14-13-4-2-1-3-11(13)5-7-15(14)20/h1-9,20H,10H2,(H,18,19)/p+1
InChIKeyBVFCCUUBMKTVQX-UHFFFAOYSA-O
MW330.21 g/mol
LogP3.73
Rot. Bonds3

About 1-[[(5-bromopyridin-1-ium-2-yl)amino]methyl]naphthalen-2-ol

1-[[(5-bromopyridin-1-ium-2-yl)amino]methyl]naphthalen-2-ol (PubChem CID 6957100) has the molecular formula C16H14BrN2O+ and a molecular weight of 330.21 g/mol. Its IUPAC name is 1-[[(5-bromopyridin-1-ium-2-yl)amino]methyl]naphthalen-2-ol.

Molecular Properties

Compound Name1-[[(5-bromopyridin-1-ium-2-yl)amino]methyl]naphthalen-2-ol
PubChem CID6957100
Molecular FormulaC16H14BrN2O+
Molecular Weight330.21 g/mol
Exact Mass329.03
IUPAC Name1-[[(5-bromopyridin-1-ium-2-yl)amino]methyl]naphthalen-2-ol
SMILESOc1ccc2ccccc2c1CNc1ccc(Br)c[nH+]1
InChIInChI=1S/C16H13BrN2O/c17-12-6-8-16(18-9-12)19-10-14-13-4-2-1-3-11(13)5-7-15(14)20/h1-9,20H,10H2,(H,18,19)/p+1
InChIKeyBVFCCUUBMKTVQX-UHFFFAOYSA-O
XLogP3.73
TPSA46.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.21
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(2,2-dimethylpropylamino)methyl]naphthalen-2-ol
CID 61166416
1-[[(2-hydroxy-2-methylpropyl)amino]methyl]naphthalen-2-ol
CID 63933523
1-[(acridin-9-ylamino)methyl]naphthalen-2-ol
CID 52939432
1-[[(1,3-dimethylpyrazol-4-yl)amino]methyl]naphthalen-2-ol
CID 104954359
1-[[(1-hydroxy-4-methylpentan-3-yl)amino]methyl]naphthalen-2-ol
CID 103700917
1-[[(2-hydroxy-3,3-dimethylbutyl)amino]methyl]naphthalen-2-ol
CID 111119224
1-[[(2-hydroxy-2,3-dimethylbutyl)amino]methyl]naphthalen-2-ol
CID 111118565
1-[(3-methylsulfonylpropylamino)methyl]naphthalen-2-ol
CID 61019837
1-[(2-chloro-6-methylanilino)methyl]naphthalen-2-ol
CID 66257993
1-[[(2-methylphenyl)methylamino]methyl]naphthalen-2-ol
CID 60912931
1-[(octylamino)methyl]naphthalen-2-ol
CID 44531481
2-[(2-hydroxynaphthalen-1-yl)methylamino]ethanesulfonamide
CID 43551924

Frequently Asked Questions

What is the IUPAC name of 1-[[(5-bromopyridin-1-ium-2-yl)amino]methyl]naphthalen-2-ol?
The IUPAC name of 1-[[(5-bromopyridin-1-ium-2-yl)amino]methyl]naphthalen-2-ol (CID 6957100) is 1-[[(5-bromopyridin-1-ium-2-yl)amino]methyl]naphthalen-2-ol.
What is the SMILES notation for 1-[[(5-bromopyridin-1-ium-2-yl)amino]methyl]naphthalen-2-ol?
The canonical SMILES for 1-[[(5-bromopyridin-1-ium-2-yl)amino]methyl]naphthalen-2-ol is Oc1ccc2ccccc2c1CNc1ccc(Br)c[nH+]1.
What is the InChIKey of 1-[[(5-bromopyridin-1-ium-2-yl)amino]methyl]naphthalen-2-ol?
The InChIKey is BVFCCUUBMKTVQX-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H13BrN2O/c17-12-6-8-16(18-9-12)19-10-14-13-4-2-1-3-11(13)5-7-15(14)20/h1-9,20H,10H2,(H,18,19)/p+1.
What are the key properties of 1-[[(5-bromopyridin-1-ium-2-yl)amino]methyl]naphthalen-2-ol?
1-[[(5-bromopyridin-1-ium-2-yl)amino]methyl]naphthalen-2-ol has a molecular weight of 330.21 g/mol, XLogP of 3.73, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(5-bromopyridin-1-ium-2-yl)amino]methyl]naphthalen-2-ol is sourced from PubChem (CID 6957100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).