4-(5-bromo-3-pyridinyl)aniline;tert-butyl N-[4-(5-bromo-3-pyridinyl)phenyl]carbamate;3,5-dibromopyridine

C32H29Br4N5O2 — CID 159216724

IUPAC4-(5-bromo-3-pyridinyl)aniline;tert-butyl N-[4-(5-bromo-3-pyridinyl)phenyl]carbamate;3,5-dibromopyridine
SMILESBrc1cncc(Br)c1.CC(C)(C)OC(=O)Nc1ccc(-c2cncc(Br)c2)cc1.Nc1ccc(-c2cncc(Br)c2)cc1
InChIInChI=1S/C16H17BrN2O2.C11H9BrN2.C5H3Br2N/c1-16(2,3)21-15(20)19-14-6-4-11(5-7-14)12-8-13(17)10-18-9-12;12-10-5-9(6-14-7-10)8-1-3-11(13)4-2-8;6-4-1-5(7)3-8-2-4/h4-10H,1-3H3,(H,19,20);1-7H,13H2;1-3H
InChIKeyKRDYUWZNULSWLL-UHFFFAOYSA-N
MW835.23 g/mol
LogP10.56
Rot. Bonds3

About 4-(5-bromo-3-pyridinyl)aniline;tert-butyl N-[4-(5-bromo-3-pyridinyl)phenyl]carbamate;3,5-dibromopyridine

4-(5-bromo-3-pyridinyl)aniline;tert-butyl N-[4-(5-bromo-3-pyridinyl)phenyl]carbamate;3,5-dibromopyridine (PubChem CID 159216724) has the molecular formula C32H29Br4N5O2 and a molecular weight of 835.23 g/mol. Its IUPAC name is 4-(5-bromo-3-pyridinyl)aniline;tert-butyl N-[4-(5-bromo-3-pyridinyl)phenyl]carbamate;3,5-dibromopyridine.

Molecular Properties

Compound Name4-(5-bromo-3-pyridinyl)aniline;tert-butyl N-[4-(5-bromo-3-pyridinyl)phenyl]carbamate;3,5-dibromopyridine
PubChem CID159216724
Molecular FormulaC32H29Br4N5O2
Molecular Weight835.23 g/mol
Exact Mass830.91
IUPAC Name4-(5-bromo-3-pyridinyl)aniline;tert-butyl N-[4-(5-bromo-3-pyridinyl)phenyl]carbamate;3,5-dibromopyridine
SMILESBrc1cncc(Br)c1.CC(C)(C)OC(=O)Nc1ccc(-c2cncc(Br)c2)cc1.Nc1ccc(-c2cncc(Br)c2)cc1
InChIInChI=1S/C16H17BrN2O2.C11H9BrN2.C5H3Br2N/c1-16(2,3)21-15(20)19-14-6-4-11(5-7-14)12-8-13(17)10-18-9-12;12-10-5-9(6-14-7-10)8-1-3-11(13)4-2-8;6-4-1-5(7)3-8-2-4/h4-10H,1-3H3,(H,19,20);1-7H,13H2;1-3H
InChIKeyKRDYUWZNULSWLL-UHFFFAOYSA-N
XLogP10.56
TPSA103.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.23
LogP ≤ 510.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Tert-butyl (4-(5-bromopyridin-3-yl)phenyl)carbamate
CID 68619969
Tert-butyl (3-(5-bromopyridin-3-yl)phenyl)carbamate
CID 89546815
tert-butyl N-[4-(5-bromo-3-pyridinyl)phenyl]-N-methylcarbamate
CID 89546928
tert-butyl N-[2-(4-bromophenyl)-1,6-naphthyridin-4-yl]carbamate
CID 90316012
tert-butyl N-[4-(4-bromo-6-pyridin-4-ylquinolin-2-yl)-3-methylbutyl]carbamate
CID 118279764
Tert-butyl (4-bromoisoquinolin-6-YL)carbamate
CID 122457923
tert-butyl N-[2-[4-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]methylamino]phenyl]ethyl]carbamate
CID 134274952
tert-butyl N-[4-[3,5-bis[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]phenyl]carbamate
CID 155772894
tert-butyl N-[4-[3-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]phenyl]carbamate
CID 155772904
4-bromo-2-(pyridine-4-carboximidoyl)aniline;tert-butyl N-(4-bromo-2-carbonimidiodidoylphenyl)carbamate;pyridin-4-ylboronic acid
CID 157358188
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
Tert-butyl 4-[2-(5-bromo-3-pyridinyl)ethyl]piperidine-1-carboxylate;tert-butyl 4-[2-[5-[(6-methyl-3-pyridinyl)methyl]-3-pyridinyl]ethyl]piperidine-1-carboxylate;6-methylpyridin-3-amine
CID 157636951

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-3-pyridinyl)aniline;tert-butyl N-[4-(5-bromo-3-pyridinyl)phenyl]carbamate;3,5-dibromopyridine?
The IUPAC name of 4-(5-bromo-3-pyridinyl)aniline;tert-butyl N-[4-(5-bromo-3-pyridinyl)phenyl]carbamate;3,5-dibromopyridine (CID 159216724) is 4-(5-bromo-3-pyridinyl)aniline;tert-butyl N-[4-(5-bromo-3-pyridinyl)phenyl]carbamate;3,5-dibromopyridine.
What is the SMILES notation for 4-(5-bromo-3-pyridinyl)aniline;tert-butyl N-[4-(5-bromo-3-pyridinyl)phenyl]carbamate;3,5-dibromopyridine?
The canonical SMILES for 4-(5-bromo-3-pyridinyl)aniline;tert-butyl N-[4-(5-bromo-3-pyridinyl)phenyl]carbamate;3,5-dibromopyridine is Brc1cncc(Br)c1.CC(C)(C)OC(=O)Nc1ccc(-c2cncc(Br)c2)cc1.Nc1ccc(-c2cncc(Br)c2)cc1.
What is the InChIKey of 4-(5-bromo-3-pyridinyl)aniline;tert-butyl N-[4-(5-bromo-3-pyridinyl)phenyl]carbamate;3,5-dibromopyridine?
The InChIKey is KRDYUWZNULSWLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O2.C11H9BrN2.C5H3Br2N/c1-16(2,3)21-15(20)19-14-6-4-11(5-7-14)12-8-13(17)10-18-9-12;12-10-5-9(6-14-7-10)8-1-3-11(13)4-2-8;6-4-1-5(7)3-8-2-4/h4-10H,1-3H3,(H,19,20);1-7H,13H2;1-3H.
What are the key properties of 4-(5-bromo-3-pyridinyl)aniline;tert-butyl N-[4-(5-bromo-3-pyridinyl)phenyl]carbamate;3,5-dibromopyridine?
4-(5-bromo-3-pyridinyl)aniline;tert-butyl N-[4-(5-bromo-3-pyridinyl)phenyl]carbamate;3,5-dibromopyridine has a molecular weight of 835.23 g/mol, XLogP of 10.56, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-3-pyridinyl)aniline;tert-butyl N-[4-(5-bromo-3-pyridinyl)phenyl]carbamate;3,5-dibromopyridine is sourced from PubChem (CID 159216724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).