3-(5-bromo-3-pyridinyl)aniline;tert-butyl N-[3-(5-bromo-3-pyridinyl)phenyl]carbamate;tert-butyl N-[3-(5-bromo-3-pyridinyl)phenyl]-N-methylcarbamate;3,5-dibromopyridine

C49H48Br5N7O4 — CID 160764668

IUPAC3-(5-bromo-3-pyridinyl)aniline;tert-butyl N-[3-(5-bromo-3-pyridinyl)phenyl]carbamate;tert-butyl N-[3-(5-bromo-3-pyridinyl)phenyl]-N-methylcarbamate;3,5-dibromopyridine
SMILESBrc1cncc(Br)c1.CC(C)(C)OC(=O)Nc1cccc(-c2cncc(Br)c2)c1.CN(C(=O)OC(C)(C)C)c1cccc(-c2cncc(Br)c2)c1.Nc1cccc(-c2cncc(Br)c2)c1
InChIInChI=1S/C17H19BrN2O2.C16H17BrN2O2.C11H9BrN2.C5H3Br2N/c1-17(2,3)22-16(21)20(4)15-7-5-6-12(9-15)13-8-14(18)11-19-10-13;1-16(2,3)21-15(20)19-14-6-4-5-11(8-14)12-7-13(17)10-18-9-12;12-10-4-9(6-14-7-10)8-2-1-3-11(13)5-8;6-4-1-5(7)3-8-2-4/h5-11H,1-4H3;4-10H,1-3H3,(H,19,20);1-7H,13H2;1-3H
InChIKeyRYNGZOXGWGWYGG-UHFFFAOYSA-N
MW1198.49 g/mol
LogP15.44
Rot. Bonds5

About 3-(5-bromo-3-pyridinyl)aniline;tert-butyl N-[3-(5-bromo-3-pyridinyl)phenyl]carbamate;tert-butyl N-[3-(5-bromo-3-pyridinyl)phenyl]-N-methylcarbamate;3,5-dibromopyridine

3-(5-bromo-3-pyridinyl)aniline;tert-butyl N-[3-(5-bromo-3-pyridinyl)phenyl]carbamate;tert-butyl N-[3-(5-bromo-3-pyridinyl)phenyl]-N-methylcarbamate;3,5-dibromopyridine (PubChem CID 160764668) has the molecular formula C49H48Br5N7O4 and a molecular weight of 1198.49 g/mol. Its IUPAC name is 3-(5-bromo-3-pyridinyl)aniline;tert-butyl N-[3-(5-bromo-3-pyridinyl)phenyl]carbamate;tert-butyl N-[3-(5-bromo-3-pyridinyl)phenyl]-N-methylcarbamate;3,5-dibromopyridine.

Molecular Properties

Compound Name3-(5-bromo-3-pyridinyl)aniline;tert-butyl N-[3-(5-bromo-3-pyridinyl)phenyl]carbamate;tert-butyl N-[3-(5-bromo-3-pyridinyl)phenyl]-N-methylcarbamate;3,5-dibromopyridine
PubChem CID160764668
Molecular FormulaC49H48Br5N7O4
Molecular Weight1198.49 g/mol
Exact Mass1192.97
IUPAC Name3-(5-bromo-3-pyridinyl)aniline;tert-butyl N-[3-(5-bromo-3-pyridinyl)phenyl]carbamate;tert-butyl N-[3-(5-bromo-3-pyridinyl)phenyl]-N-methylcarbamate;3,5-dibromopyridine
SMILESBrc1cncc(Br)c1.CC(C)(C)OC(=O)Nc1cccc(-c2cncc(Br)c2)c1.CN(C(=O)OC(C)(C)C)c1cccc(-c2cncc(Br)c2)c1.Nc1cccc(-c2cncc(Br)c2)c1
InChIInChI=1S/C17H19BrN2O2.C16H17BrN2O2.C11H9BrN2.C5H3Br2N/c1-17(2,3)22-16(21)20(4)15-7-5-6-12(9-15)13-8-14(18)11-19-10-13;1-16(2,3)21-15(20)19-14-6-4-5-11(8-14)12-7-13(17)10-18-9-12;12-10-4-9(6-14-7-10)8-2-1-3-11(13)5-8;6-4-1-5(7)3-8-2-4/h5-11H,1-4H3;4-10H,1-3H3,(H,19,20);1-7H,13H2;1-3H
InChIKeyRYNGZOXGWGWYGG-UHFFFAOYSA-N
XLogP15.44
TPSA145.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001198.49
LogP ≤ 515.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

Tert-butyl (3-(5-bromopyridin-3-yl)phenyl)carbamate
CID 89546815
tert-butyl N-[[4-[6-[[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]phenyl]methyl]carbamate
CID 134274885
ethyl N-[5-[3-[3-[3-[5-(ethoxycarbonylamino)-3-pyridinyl]-5-pyridin-3-ylphenyl]phenyl]-5-pyridin-3-ylphenyl]-3-pyridinyl]carbamate
CID 139448713
tert-butyl N-[3-[5-[[6-[(2S,6R)-6-(3-bromo-2-pyridinyl)-1-methylpiperidin-2-yl]-5-methyl-2-pyridinyl]methyl]-2-methyl-2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-3H-pyridin-3-yl]prop-2-ynyl]carbamate
CID 155453217
tert-butyl N-[4-[1-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-2,6-diphenylpyridin-1-ium-4-yl]phenyl]carbamate
CID 155772896
2-(Azetidin-3-yl)-3-phenylpyridine;bis(tert-butyl 3-(3-bromo-2-pyridinyl)azetidine-1-carboxylate);tert-butyl 3-iodoazetidine-1-carboxylate;tert-butyl 3-(3-phenyl-2-pyridinyl)azetidine-1-carboxylate;2,3-dibromopyridine;phenylboronic acid;hydrochloride
CID 157123938
Tert-butyl 4-[(5-bromo-2-pyridinyl)methyl]piperazine-1-carboxylate;tert-butyl 4-[[5-(3-fluorophenyl)-2-pyridinyl]methyl]piperazine-1-carboxylate;(3-fluorophenyl)boronic acid;methane
CID 157214195
Tert-butyl 4-[(5-bromo-2-pyridinyl)methyl]piperazine-1-carboxylate;tert-butyl 4-[[5-(3-fluorophenyl)-2-pyridinyl]methyl]piperazine-1-carboxylate;(3-fluorophenyl)boronic acid
CID 157305859
3-bromo-5-methylpyridine;tert-butyl (3S)-3-methyl-4-(5-methyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate
CID 157422728
2-bromopyridine;tert-butyl N-[(1S)-1-(3-bromophenyl)ethyl]carbamate;[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]boronic acid;(1S)-1-(3-pyridin-2-ylphenyl)ethanamine
CID 157459112
3-bromoquinoline;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methyl-4-quinolin-3-ylpiperazine-1-carboxylate
CID 157548027
2-Bromo-5-methylpyridine;ethyl 4-aminopiperidine-1-carboxylate;ethyl 4-[(5-methyl-2-pyridinyl)methyl]piperidine-1-carboxylate;5-methyl-2-(piperidin-4-ylmethyl)pyridine
CID 157560085

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-3-pyridinyl)aniline;tert-butyl N-[3-(5-bromo-3-pyridinyl)phenyl]carbamate;tert-butyl N-[3-(5-bromo-3-pyridinyl)phenyl]-N-methylcarbamate;3,5-dibromopyridine?
The IUPAC name of 3-(5-bromo-3-pyridinyl)aniline;tert-butyl N-[3-(5-bromo-3-pyridinyl)phenyl]carbamate;tert-butyl N-[3-(5-bromo-3-pyridinyl)phenyl]-N-methylcarbamate;3,5-dibromopyridine (CID 160764668) is 3-(5-bromo-3-pyridinyl)aniline;tert-butyl N-[3-(5-bromo-3-pyridinyl)phenyl]carbamate;tert-butyl N-[3-(5-bromo-3-pyridinyl)phenyl]-N-methylcarbamate;3,5-dibromopyridine.
What is the SMILES notation for 3-(5-bromo-3-pyridinyl)aniline;tert-butyl N-[3-(5-bromo-3-pyridinyl)phenyl]carbamate;tert-butyl N-[3-(5-bromo-3-pyridinyl)phenyl]-N-methylcarbamate;3,5-dibromopyridine?
The canonical SMILES for 3-(5-bromo-3-pyridinyl)aniline;tert-butyl N-[3-(5-bromo-3-pyridinyl)phenyl]carbamate;tert-butyl N-[3-(5-bromo-3-pyridinyl)phenyl]-N-methylcarbamate;3,5-dibromopyridine is Brc1cncc(Br)c1.CC(C)(C)OC(=O)Nc1cccc(-c2cncc(Br)c2)c1.CN(C(=O)OC(C)(C)C)c1cccc(-c2cncc(Br)c2)c1.Nc1cccc(-c2cncc(Br)c2)c1.
What is the InChIKey of 3-(5-bromo-3-pyridinyl)aniline;tert-butyl N-[3-(5-bromo-3-pyridinyl)phenyl]carbamate;tert-butyl N-[3-(5-bromo-3-pyridinyl)phenyl]-N-methylcarbamate;3,5-dibromopyridine?
The InChIKey is RYNGZOXGWGWYGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN2O2.C16H17BrN2O2.C11H9BrN2.C5H3Br2N/c1-17(2,3)22-16(21)20(4)15-7-5-6-12(9-15)13-8-14(18)11-19-10-13;1-16(2,3)21-15(20)19-14-6-4-5-11(8-14)12-7-13(17)10-18-9-12;12-10-4-9(6-14-7-10)8-2-1-3-11(13)5-8;6-4-1-5(7)3-8-2-4/h5-11H,1-4H3;4-10H,1-3H3,(H,19,20);1-7H,13H2;1-3H.
What are the key properties of 3-(5-bromo-3-pyridinyl)aniline;tert-butyl N-[3-(5-bromo-3-pyridinyl)phenyl]carbamate;tert-butyl N-[3-(5-bromo-3-pyridinyl)phenyl]-N-methylcarbamate;3,5-dibromopyridine?
3-(5-bromo-3-pyridinyl)aniline;tert-butyl N-[3-(5-bromo-3-pyridinyl)phenyl]carbamate;tert-butyl N-[3-(5-bromo-3-pyridinyl)phenyl]-N-methylcarbamate;3,5-dibromopyridine has a molecular weight of 1198.49 g/mol, XLogP of 15.44, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-3-pyridinyl)aniline;tert-butyl N-[3-(5-bromo-3-pyridinyl)phenyl]carbamate;tert-butyl N-[3-(5-bromo-3-pyridinyl)phenyl]-N-methylcarbamate;3,5-dibromopyridine is sourced from PubChem (CID 160764668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).