5-bromopyridin-3-amine;bis(carbon dioxide);(3-propylphenyl)boronic acid;5-(3-propylphenyl)pyridin-3-amine

C30H34BBrN4O6 — CID 162135599

IUPAC5-bromopyridin-3-amine;bis(carbon dioxide);(3-propylphenyl)boronic acid;5-(3-propylphenyl)pyridin-3-amine
SMILESCCCc1cccc(-c2cncc(N)c2)c1.CCCc1cccc(B(O)O)c1.Nc1cncc(Br)c1.O=C=O.O=C=O
InChIInChI=1S/C14H16N2.C9H13BO2.C5H5BrN2.2CO2/c1-2-4-11-5-3-6-12(7-11)13-8-14(15)10-16-9-13;1-2-4-8-5-3-6-9(7-8)10(11)12;6-4-1-5(7)3-8-2-4;2*2-1-3/h3,5-10H,2,4,15H2,1H3;3,5-7,11-12H,2,4H2,1H3;1-3H,7H2;;
InChIKeyZJFWHWOQOQABNQ-UHFFFAOYSA-N
MW637.34 g/mol
LogP3.86
Rot. Bonds6

About 5-bromopyridin-3-amine;bis(carbon dioxide);(3-propylphenyl)boronic acid;5-(3-propylphenyl)pyridin-3-amine

5-bromopyridin-3-amine;bis(carbon dioxide);(3-propylphenyl)boronic acid;5-(3-propylphenyl)pyridin-3-amine (PubChem CID 162135599) has the molecular formula C30H34BBrN4O6 and a molecular weight of 637.34 g/mol. Its IUPAC name is 5-bromopyridin-3-amine;bis(carbon dioxide);(3-propylphenyl)boronic acid;5-(3-propylphenyl)pyridin-3-amine.

Molecular Properties

Compound Name5-bromopyridin-3-amine;bis(carbon dioxide);(3-propylphenyl)boronic acid;5-(3-propylphenyl)pyridin-3-amine
PubChem CID162135599
Molecular FormulaC30H34BBrN4O6
Molecular Weight637.34 g/mol
Exact Mass636.18
IUPAC Name5-bromopyridin-3-amine;bis(carbon dioxide);(3-propylphenyl)boronic acid;5-(3-propylphenyl)pyridin-3-amine
SMILESCCCc1cccc(-c2cncc(N)c2)c1.CCCc1cccc(B(O)O)c1.Nc1cncc(Br)c1.O=C=O.O=C=O
InChIInChI=1S/C14H16N2.C9H13BO2.C5H5BrN2.2CO2/c1-2-4-11-5-3-6-12(7-11)13-8-14(15)10-16-9-13;1-2-4-8-5-3-6-9(7-8)10(11)12;6-4-1-5(7)3-8-2-4;2*2-1-3/h3,5-10H,2,4,15H2,1H3;3,5-7,11-12H,2,4H2,1H3;1-3H,7H2;;
InChIKeyZJFWHWOQOQABNQ-UHFFFAOYSA-N
XLogP3.86
TPSA186.56 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.34
LogP ≤ 53.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-Bromo-2-pyridinyl)methylamino]-2-methylpropanamide;2-methyl-2-[[4-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methylamino]propanamide;[3-(trifluoromethyl)phenyl]boronic acid
CID 158418367
5-Bromo-2-methylpyridine;methane;2-methyl-5-[3-(trifluoromethyl)phenyl]pyridine;[3-(trifluoromethyl)phenyl]boronic acid
CID 159639875
5-Bromo-2-methylpyridine;2-methyl-5-[3-(trifluoromethyl)phenyl]pyridine;[3-(trifluoromethyl)phenyl]boronic acid
CID 159767713
1-(5-Bromopyridin-3-yl)-4-[cis-4-(3-methylphenyl)cyclohexyl]piperazine
CID 155289390
1-(5-bromo-3-pyridinyl)-4-[(1R,4S)-4-(3-methylphenyl)cyclohex-2-en-1-yl]piperazine
CID 155289391
1-(5-Bromanylpyridin-3-yl)-4-[4-(3-methylphenyl)cyclohexyl]piperazin-4-ium
CID 156613441
5-Bromo-2-tritylpyridin-3-amine
CID 153970688
2-(3-Bromophenyl)-3,4-dimethylpyridine;(3,5-dimethylphenyl)boronic acid;2-[3-(3,5-dimethylphenyl)phenyl]-3,4-dimethylpyridine
CID 157063490
5-bromopyridin-3-amine;tert-butyl 4-(5-amino-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;propane
CID 157213032
Lithium;3-bromo-5-phenylpyridine;butane;(5-phenyl-3-pyridinyl)boronic acid
CID 157227029
5-Bromo-4-methyl-2-(3-phenylphenyl)pyridine;2,5-dibromo-3-methylpyridine;methane;(3-phenylphenyl)boronic acid
CID 157611147
2-Bromo-1,3-di(propan-2-yl)benzene;4-[2,6-di(propan-2-yl)phenyl]pyridine;pyridin-4-ylboronic acid
CID 157639836

Frequently Asked Questions

What is the IUPAC name of 5-bromopyridin-3-amine;bis(carbon dioxide);(3-propylphenyl)boronic acid;5-(3-propylphenyl)pyridin-3-amine?
The IUPAC name of 5-bromopyridin-3-amine;bis(carbon dioxide);(3-propylphenyl)boronic acid;5-(3-propylphenyl)pyridin-3-amine (CID 162135599) is 5-bromopyridin-3-amine;bis(carbon dioxide);(3-propylphenyl)boronic acid;5-(3-propylphenyl)pyridin-3-amine.
What is the SMILES notation for 5-bromopyridin-3-amine;bis(carbon dioxide);(3-propylphenyl)boronic acid;5-(3-propylphenyl)pyridin-3-amine?
The canonical SMILES for 5-bromopyridin-3-amine;bis(carbon dioxide);(3-propylphenyl)boronic acid;5-(3-propylphenyl)pyridin-3-amine is CCCc1cccc(-c2cncc(N)c2)c1.CCCc1cccc(B(O)O)c1.Nc1cncc(Br)c1.O=C=O.O=C=O.
What is the InChIKey of 5-bromopyridin-3-amine;bis(carbon dioxide);(3-propylphenyl)boronic acid;5-(3-propylphenyl)pyridin-3-amine?
The InChIKey is ZJFWHWOQOQABNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2.C9H13BO2.C5H5BrN2.2CO2/c1-2-4-11-5-3-6-12(7-11)13-8-14(15)10-16-9-13;1-2-4-8-5-3-6-9(7-8)10(11)12;6-4-1-5(7)3-8-2-4;2*2-1-3/h3,5-10H,2,4,15H2,1H3;3,5-7,11-12H,2,4H2,1H3;1-3H,7H2;;.
What are the key properties of 5-bromopyridin-3-amine;bis(carbon dioxide);(3-propylphenyl)boronic acid;5-(3-propylphenyl)pyridin-3-amine?
5-bromopyridin-3-amine;bis(carbon dioxide);(3-propylphenyl)boronic acid;5-(3-propylphenyl)pyridin-3-amine has a molecular weight of 637.34 g/mol, XLogP of 3.86, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromopyridin-3-amine;bis(carbon dioxide);(3-propylphenyl)boronic acid;5-(3-propylphenyl)pyridin-3-amine is sourced from PubChem (CID 162135599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).