5-bromo-N-(cyclohexylmethyl)pyridin-2-amine;5-bromopyridin-2-amine;[6-(cyclohexylmethylamino)-3-pyridinyl]boronic acid

C29H41BBr2N6O2 — CID 160853292

IUPAC5-bromo-N-(cyclohexylmethyl)pyridin-2-amine;5-bromopyridin-2-amine;[6-(cyclohexylmethylamino)-3-pyridinyl]boronic acid
SMILESBrc1ccc(NCC2CCCCC2)nc1.Nc1ccc(Br)cn1.OB(O)c1ccc(NCC2CCCCC2)nc1
InChIInChI=1S/C12H19BN2O2.C12H17BrN2.C5H5BrN2/c16-13(17)11-6-7-12(15-9-11)14-8-10-4-2-1-3-5-10;13-11-6-7-12(15-9-11)14-8-10-4-2-1-3-5-10;6-4-1-2-5(7)8-3-4/h6-7,9-10,16-17H,1-5,8H2,(H,14,15);6-7,9-10H,1-5,8H2,(H,14,15);1-3H,(H2,7,8)
InChIKeySJNUFDLZKXEREP-UHFFFAOYSA-N
MW676.31 g/mol
LogP6.02
Rot. Bonds7

About 5-bromo-N-(cyclohexylmethyl)pyridin-2-amine;5-bromopyridin-2-amine;[6-(cyclohexylmethylamino)-3-pyridinyl]boronic acid

5-bromo-N-(cyclohexylmethyl)pyridin-2-amine;5-bromopyridin-2-amine;[6-(cyclohexylmethylamino)-3-pyridinyl]boronic acid (PubChem CID 160853292) has the molecular formula C29H41BBr2N6O2 and a molecular weight of 676.31 g/mol. Its IUPAC name is 5-bromo-N-(cyclohexylmethyl)pyridin-2-amine;5-bromopyridin-2-amine;[6-(cyclohexylmethylamino)-3-pyridinyl]boronic acid.

Molecular Properties

Compound Name5-bromo-N-(cyclohexylmethyl)pyridin-2-amine;5-bromopyridin-2-amine;[6-(cyclohexylmethylamino)-3-pyridinyl]boronic acid
PubChem CID160853292
Molecular FormulaC29H41BBr2N6O2
Molecular Weight676.31 g/mol
Exact Mass674.18
IUPAC Name5-bromo-N-(cyclohexylmethyl)pyridin-2-amine;5-bromopyridin-2-amine;[6-(cyclohexylmethylamino)-3-pyridinyl]boronic acid
SMILESBrc1ccc(NCC2CCCCC2)nc1.Nc1ccc(Br)cn1.OB(O)c1ccc(NCC2CCCCC2)nc1
InChIInChI=1S/C12H19BN2O2.C12H17BrN2.C5H5BrN2/c16-13(17)11-6-7-12(15-9-11)14-8-10-4-2-1-3-5-10;13-11-6-7-12(15-9-11)14-8-10-4-2-1-3-5-10;6-4-1-2-5(7)8-3-4/h6-7,9-10,16-17H,1-5,8H2,(H,14,15);6-7,9-10H,1-5,8H2,(H,14,15);1-3H,(H2,7,8)
InChIKeySJNUFDLZKXEREP-UHFFFAOYSA-N
XLogP6.02
TPSA129.21 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.31
LogP ≤ 56.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

N'-[3-[(4-bromophenyl)methyl-pyridin-2-ylamino]propyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 18704974
2-bromo-1-fluoro-3-(trifluoromethyl)benzene;cyclohexylmethanamine;N-(cyclohexylmethyl)-5-[2-fluoro-6-(trifluoromethyl)phenyl]pyridin-2-amine;2-fluoro-5-[2-fluoro-6-(trifluoromethyl)phenyl]pyridine;(6-fluoro-3-pyridinyl)boronic acid
CID 159289512
5-bromo-N-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]pyridin-2-amine
CID 132485204
N-(5-bromopyridin-2-yl)-3-(5-bromopyridin-2-yl)iminoisoindol-1-amine
CID 326385
6-(5-bromo-3-pyridinyl)-2-phenyl-N-(pyridin-3-ylmethyl)pyrimidin-4-amine
CID 4523116
N'-[3-[(4-bromophenyl)methyl-pyridin-2-ylamino]propyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;trihydrochloride
CID 18704985
1-N-(5-bromo-4-pyridin-4-yl-2-pyridinyl)-3-phenylpropane-1,2-diamine
CID 21266458
5-bromo-N-(3-phenylpropyl)-6-pyridin-4-ylpyridin-2-amine
CID 21266520
5-bromo-N-(2-methyl-3-phenylpropyl)-6-pyridin-4-ylpyridin-2-amine
CID 21266536
2-[3-[(4-Bromophenyl)methyl-pyridin-2-ylamino]propyl]-1-[3-(pyridin-2-ylamino)propyl]guanidine
CID 22118534
5-bromo-N-(cyclohexylmethyl)pyridin-2-amine
CID 43371576
(1R,2S)-N'-(5-bromo-6-pyridin-4-yl-2-pyridinyl)-2-methyl-1-phenylpropane-1,3-diamine
CID 53863247

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(cyclohexylmethyl)pyridin-2-amine;5-bromopyridin-2-amine;[6-(cyclohexylmethylamino)-3-pyridinyl]boronic acid?
The IUPAC name of 5-bromo-N-(cyclohexylmethyl)pyridin-2-amine;5-bromopyridin-2-amine;[6-(cyclohexylmethylamino)-3-pyridinyl]boronic acid (CID 160853292) is 5-bromo-N-(cyclohexylmethyl)pyridin-2-amine;5-bromopyridin-2-amine;[6-(cyclohexylmethylamino)-3-pyridinyl]boronic acid.
What is the SMILES notation for 5-bromo-N-(cyclohexylmethyl)pyridin-2-amine;5-bromopyridin-2-amine;[6-(cyclohexylmethylamino)-3-pyridinyl]boronic acid?
The canonical SMILES for 5-bromo-N-(cyclohexylmethyl)pyridin-2-amine;5-bromopyridin-2-amine;[6-(cyclohexylmethylamino)-3-pyridinyl]boronic acid is Brc1ccc(NCC2CCCCC2)nc1.Nc1ccc(Br)cn1.OB(O)c1ccc(NCC2CCCCC2)nc1.
What is the InChIKey of 5-bromo-N-(cyclohexylmethyl)pyridin-2-amine;5-bromopyridin-2-amine;[6-(cyclohexylmethylamino)-3-pyridinyl]boronic acid?
The InChIKey is SJNUFDLZKXEREP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BN2O2.C12H17BrN2.C5H5BrN2/c16-13(17)11-6-7-12(15-9-11)14-8-10-4-2-1-3-5-10;13-11-6-7-12(15-9-11)14-8-10-4-2-1-3-5-10;6-4-1-2-5(7)8-3-4/h6-7,9-10,16-17H,1-5,8H2,(H,14,15);6-7,9-10H,1-5,8H2,(H,14,15);1-3H,(H2,7,8).
What are the key properties of 5-bromo-N-(cyclohexylmethyl)pyridin-2-amine;5-bromopyridin-2-amine;[6-(cyclohexylmethylamino)-3-pyridinyl]boronic acid?
5-bromo-N-(cyclohexylmethyl)pyridin-2-amine;5-bromopyridin-2-amine;[6-(cyclohexylmethylamino)-3-pyridinyl]boronic acid has a molecular weight of 676.31 g/mol, XLogP of 6.02, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(cyclohexylmethyl)pyridin-2-amine;5-bromopyridin-2-amine;[6-(cyclohexylmethylamino)-3-pyridinyl]boronic acid is sourced from PubChem (CID 160853292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).