6-bromo-N,N-dimethylnaphthalen-2-amine;6-bromonaphthalen-2-amine;N,N-dimethyl-6-pyridin-4-ylnaphthalen-2-amine;pyridin-4-ylboronic acid

C44H42BBr2N5O2 — CID 161118750

IUPAC6-bromo-N,N-dimethylnaphthalen-2-amine;6-bromonaphthalen-2-amine;N,N-dimethyl-6-pyridin-4-ylnaphthalen-2-amine;pyridin-4-ylboronic acid
SMILESCN(C)c1ccc2cc(-c3ccncc3)ccc2c1.CN(C)c1ccc2cc(Br)ccc2c1.Nc1ccc2cc(Br)ccc2c1.OB(O)c1ccncc1
InChIInChI=1S/C17H16N2.C12H12BrN.C10H8BrN.C5H6BNO2/c1-19(2)17-6-5-15-11-14(3-4-16(15)12-17)13-7-9-18-10-8-13;1-14(2)12-6-4-9-7-11(13)5-3-10(9)8-12;11-9-3-1-8-6-10(12)4-2-7(8)5-9;8-6(9)5-1-3-7-4-2-5/h3-12H,1-2H3;3-8H,1-2H3;1-6H,12H2;1-4,8-9H
InChIKeyUKQZWTBIZJOHSJ-UHFFFAOYSA-N
MW843.47 g/mol
LogP9.58
Rot. Bonds4

About 6-bromo-N,N-dimethylnaphthalen-2-amine;6-bromonaphthalen-2-amine;N,N-dimethyl-6-pyridin-4-ylnaphthalen-2-amine;pyridin-4-ylboronic acid

6-bromo-N,N-dimethylnaphthalen-2-amine;6-bromonaphthalen-2-amine;N,N-dimethyl-6-pyridin-4-ylnaphthalen-2-amine;pyridin-4-ylboronic acid (PubChem CID 161118750) has the molecular formula C44H42BBr2N5O2 and a molecular weight of 843.47 g/mol. Its IUPAC name is 6-bromo-N,N-dimethylnaphthalen-2-amine;6-bromonaphthalen-2-amine;N,N-dimethyl-6-pyridin-4-ylnaphthalen-2-amine;pyridin-4-ylboronic acid.

Molecular Properties

Compound Name6-bromo-N,N-dimethylnaphthalen-2-amine;6-bromonaphthalen-2-amine;N,N-dimethyl-6-pyridin-4-ylnaphthalen-2-amine;pyridin-4-ylboronic acid
PubChem CID161118750
Molecular FormulaC44H42BBr2N5O2
Molecular Weight843.47 g/mol
Exact Mass841.18
IUPAC Name6-bromo-N,N-dimethylnaphthalen-2-amine;6-bromonaphthalen-2-amine;N,N-dimethyl-6-pyridin-4-ylnaphthalen-2-amine;pyridin-4-ylboronic acid
SMILESCN(C)c1ccc2cc(-c3ccncc3)ccc2c1.CN(C)c1ccc2cc(Br)ccc2c1.Nc1ccc2cc(Br)ccc2c1.OB(O)c1ccncc1
InChIInChI=1S/C17H16N2.C12H12BrN.C10H8BrN.C5H6BNO2/c1-19(2)17-6-5-15-11-14(3-4-16(15)12-17)13-7-9-18-10-8-13;1-14(2)12-6-4-9-7-11(13)5-3-10(9)8-12;11-9-3-1-8-6-10(12)4-2-7(8)5-9;8-6(9)5-1-3-7-4-2-5/h3-12H,1-2H3;3-8H,1-2H3;1-6H,12H2;1-4,8-9H
InChIKeyUKQZWTBIZJOHSJ-UHFFFAOYSA-N
XLogP9.58
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.47
LogP ≤ 59.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

2-(5-bromo-2-methylphenyl)-N-[[3-fluoro-4-[(Z)-2-[6-methyl-7-(2-piperidin-4-ylethyl)quinolin-4-yl]ethenyl]phenyl]methyl]ethanamine
CID 130443794
10,10'-Dibromo-2,2'-di(pyridin-2-yl)-9,9'-bianthryl
CID 172433031
1-[3-[[4-[[(6-Bromo-2-naphthyl)methyl-(2-pyridylmethyl)amino]methyl]phenyl]methyl-(1-naphthylmethyl)amino]propyl]guanidine
CID 71552799
N-[4-[4-[4-[4-(N-[4-(4-bromophenyl)phenyl]-4-methylanilino)phenyl]-N-pyridin-4-ylanilino]phenyl]phenyl]-N-[4-(4-methylphenyl)phenyl]pyridin-4-amine
CID 23594477
2,3-Bis(6-bromonaphthalen-2-yl)-6-pyridin-2-ylpyridine
CID 57958524
3-[4-[3,8-Dibromo-6-(4-pyridin-3-ylphenyl)pyren-1-yl]phenyl]pyridine
CID 58924961
1-N,1-N,6-N,6-N-tetrakis(4-methylphenyl)-3,8-dipyridin-4-ylpyrene-1,6-diamine
CID 59309057
N-[4-[5-bromo-3-[3,5-di(propan-2-yl)-4-(pyridin-2-ylmethylideneamino)phenyl]-2-methylphenyl]-2,6-di(propan-2-yl)phenyl]-1-pyridin-2-ylmethanimine
CID 69491775
4-[6-Bromo-3-(4-bromophenyl)-4-pyridin-4-ylnaphthalen-2-yl]pyridine
CID 71623253
2-N-(4-tert-butylphenyl)-2-N,6-N-diphenyl-9,10-dipyridin-2-ylanthracene-2,6-diamine
CID 89608681
N-[4-[6-(3,5-dipyridin-4-ylphenyl)pyren-1-yl]phenyl]-N,3,5-triphenylaniline
CID 90224329
N-[4-(4-bromophenyl)phenyl]-N-(4-pyridin-2-ylphenyl)pyren-2-amine
CID 117722985

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N,N-dimethylnaphthalen-2-amine;6-bromonaphthalen-2-amine;N,N-dimethyl-6-pyridin-4-ylnaphthalen-2-amine;pyridin-4-ylboronic acid?
The IUPAC name of 6-bromo-N,N-dimethylnaphthalen-2-amine;6-bromonaphthalen-2-amine;N,N-dimethyl-6-pyridin-4-ylnaphthalen-2-amine;pyridin-4-ylboronic acid (CID 161118750) is 6-bromo-N,N-dimethylnaphthalen-2-amine;6-bromonaphthalen-2-amine;N,N-dimethyl-6-pyridin-4-ylnaphthalen-2-amine;pyridin-4-ylboronic acid.
What is the SMILES notation for 6-bromo-N,N-dimethylnaphthalen-2-amine;6-bromonaphthalen-2-amine;N,N-dimethyl-6-pyridin-4-ylnaphthalen-2-amine;pyridin-4-ylboronic acid?
The canonical SMILES for 6-bromo-N,N-dimethylnaphthalen-2-amine;6-bromonaphthalen-2-amine;N,N-dimethyl-6-pyridin-4-ylnaphthalen-2-amine;pyridin-4-ylboronic acid is CN(C)c1ccc2cc(-c3ccncc3)ccc2c1.CN(C)c1ccc2cc(Br)ccc2c1.Nc1ccc2cc(Br)ccc2c1.OB(O)c1ccncc1.
What is the InChIKey of 6-bromo-N,N-dimethylnaphthalen-2-amine;6-bromonaphthalen-2-amine;N,N-dimethyl-6-pyridin-4-ylnaphthalen-2-amine;pyridin-4-ylboronic acid?
The InChIKey is UKQZWTBIZJOHSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2.C12H12BrN.C10H8BrN.C5H6BNO2/c1-19(2)17-6-5-15-11-14(3-4-16(15)12-17)13-7-9-18-10-8-13;1-14(2)12-6-4-9-7-11(13)5-3-10(9)8-12;11-9-3-1-8-6-10(12)4-2-7(8)5-9;8-6(9)5-1-3-7-4-2-5/h3-12H,1-2H3;3-8H,1-2H3;1-6H,12H2;1-4,8-9H.
What are the key properties of 6-bromo-N,N-dimethylnaphthalen-2-amine;6-bromonaphthalen-2-amine;N,N-dimethyl-6-pyridin-4-ylnaphthalen-2-amine;pyridin-4-ylboronic acid?
6-bromo-N,N-dimethylnaphthalen-2-amine;6-bromonaphthalen-2-amine;N,N-dimethyl-6-pyridin-4-ylnaphthalen-2-amine;pyridin-4-ylboronic acid has a molecular weight of 843.47 g/mol, XLogP of 9.58, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N,N-dimethylnaphthalen-2-amine;6-bromonaphthalen-2-amine;N,N-dimethyl-6-pyridin-4-ylnaphthalen-2-amine;pyridin-4-ylboronic acid is sourced from PubChem (CID 161118750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).