5-bromo-2,3-dihydro-1H-inden-4-amine;pyridin-4-ylboronic acid;5-pyridin-4-yl-2,3-dihydro-1H-inden-4-amine

C28H30BBrN4O2 — CID 159177898

IUPAC5-bromo-2,3-dihydro-1H-inden-4-amine;pyridin-4-ylboronic acid;5-pyridin-4-yl-2,3-dihydro-1H-inden-4-amine
SMILESNc1c(-c2ccncc2)ccc2c1CCC2.Nc1c(Br)ccc2c1CCC2.OB(O)c1ccncc1
InChIInChI=1S/C14H14N2.C9H10BrN.C5H6BNO2/c15-14-12-3-1-2-10(12)4-5-13(14)11-6-8-16-9-7-11;10-8-5-4-6-2-1-3-7(6)9(8)11;8-6(9)5-1-3-7-4-2-5/h4-9H,1-3,15H2;4-5H,1-3,11H2;1-4,8-9H
InChIKeyKMNAGPXKKUZSHP-UHFFFAOYSA-N
MW545.29 g/mol
LogP4.10
Rot. Bonds2

About 5-bromo-2,3-dihydro-1H-inden-4-amine;pyridin-4-ylboronic acid;5-pyridin-4-yl-2,3-dihydro-1H-inden-4-amine

5-bromo-2,3-dihydro-1H-inden-4-amine;pyridin-4-ylboronic acid;5-pyridin-4-yl-2,3-dihydro-1H-inden-4-amine (PubChem CID 159177898) has the molecular formula C28H30BBrN4O2 and a molecular weight of 545.29 g/mol. Its IUPAC name is 5-bromo-2,3-dihydro-1H-inden-4-amine;pyridin-4-ylboronic acid;5-pyridin-4-yl-2,3-dihydro-1H-inden-4-amine.

Molecular Properties

Compound Name5-bromo-2,3-dihydro-1H-inden-4-amine;pyridin-4-ylboronic acid;5-pyridin-4-yl-2,3-dihydro-1H-inden-4-amine
PubChem CID159177898
Molecular FormulaC28H30BBrN4O2
Molecular Weight545.29 g/mol
Exact Mass544.16
IUPAC Name5-bromo-2,3-dihydro-1H-inden-4-amine;pyridin-4-ylboronic acid;5-pyridin-4-yl-2,3-dihydro-1H-inden-4-amine
SMILESNc1c(-c2ccncc2)ccc2c1CCC2.Nc1c(Br)ccc2c1CCC2.OB(O)c1ccncc1
InChIInChI=1S/C14H14N2.C9H10BrN.C5H6BNO2/c15-14-12-3-1-2-10(12)4-5-13(14)11-6-8-16-9-7-11;10-8-5-4-6-2-1-3-7(6)9(8)11;8-6(9)5-1-3-7-4-2-5/h4-9H,1-3,15H2;4-5H,1-3,11H2;1-4,8-9H
InChIKeyKMNAGPXKKUZSHP-UHFFFAOYSA-N
XLogP4.10
TPSA118.28 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.29
LogP ≤ 54.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

4-(4-amino-2,3-dihydro-1H-inden-5-yl)pyridine-2-carbonitrile;5-bromo-2,3-dihydro-1H-inden-4-amine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile
CID 157202105
5-bromo-2,3-dihydro-1H-inden-4-amine;5-pyridin-4-yl-2,3-dihydro-1H-inden-4-amine
CID 157337182
6-bromo-9H-indeno[2,1-b]pyridine;(10-phenylanthracen-9-yl)boronic acid;6-(10-phenylanthracen-9-yl)-9H-indeno[2,1-b]pyridine
CID 157766595
4-bromo-2-fluoropyridine;5-bromo-6-methyl-2,3-dihydro-1H-inden-4-amine;5-(2-fluoro-4-pyridinyl)-6-methyl-2,3-dihydro-1H-inden-4-amine;2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 157935071
2-Bromo-4-fluoro-6-propan-2-ylaniline;4-fluoro-2-propan-2-yl-6-pyridin-4-ylaniline;pyridin-4-ylboronic acid
CID 158186199
2-Bromo-4-fluoro-6-propan-2-ylaniline;4-fluoro-2-propan-2-yl-6-pyridin-3-ylaniline;pyridin-3-ylboronic acid
CID 158462955
5-bromo-2,3-dihydro-1H-inden-4-amine;4-bromo-2-pyridin-2-ylpyridine;5-(2-pyridin-2-yl-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-4-amine
CID 158617570
5-bromo-7-fluoro-2,3-dihydro-1H-inden-4-amine;7-fluoro-5-pyridin-3-yl-2,3-dihydro-1H-inden-4-amine
CID 159531348
4-(4-bromo-2,3-dihydro-1H-inden-5-yl)-2-isocyanopyridine;5-(2-isocyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine
CID 159604967
6-bromo-N,N-dimethylnaphthalen-2-amine;6-bromonaphthalen-2-amine;N,N-dimethyl-6-pyridin-4-ylnaphthalen-2-amine;methane;pyridin-4-ylboronic acid
CID 160065841
7-Bromo-5,5-dimethylindeno[1,2-b]pyridine;5,5-dimethyl-7-(2-phenylphenyl)indeno[1,2-b]pyridine;(2-phenylphenyl)boronic acid
CID 160707211
5-bromo-2,3-dihydro-1H-inden-4-amine;(2-fluoro-4-pyridinyl)boronic acid;5-(2-fluoro-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine
CID 160775006

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2,3-dihydro-1H-inden-4-amine;pyridin-4-ylboronic acid;5-pyridin-4-yl-2,3-dihydro-1H-inden-4-amine?
The IUPAC name of 5-bromo-2,3-dihydro-1H-inden-4-amine;pyridin-4-ylboronic acid;5-pyridin-4-yl-2,3-dihydro-1H-inden-4-amine (CID 159177898) is 5-bromo-2,3-dihydro-1H-inden-4-amine;pyridin-4-ylboronic acid;5-pyridin-4-yl-2,3-dihydro-1H-inden-4-amine.
What is the SMILES notation for 5-bromo-2,3-dihydro-1H-inden-4-amine;pyridin-4-ylboronic acid;5-pyridin-4-yl-2,3-dihydro-1H-inden-4-amine?
The canonical SMILES for 5-bromo-2,3-dihydro-1H-inden-4-amine;pyridin-4-ylboronic acid;5-pyridin-4-yl-2,3-dihydro-1H-inden-4-amine is Nc1c(-c2ccncc2)ccc2c1CCC2.Nc1c(Br)ccc2c1CCC2.OB(O)c1ccncc1.
What is the InChIKey of 5-bromo-2,3-dihydro-1H-inden-4-amine;pyridin-4-ylboronic acid;5-pyridin-4-yl-2,3-dihydro-1H-inden-4-amine?
The InChIKey is KMNAGPXKKUZSHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2.C9H10BrN.C5H6BNO2/c15-14-12-3-1-2-10(12)4-5-13(14)11-6-8-16-9-7-11;10-8-5-4-6-2-1-3-7(6)9(8)11;8-6(9)5-1-3-7-4-2-5/h4-9H,1-3,15H2;4-5H,1-3,11H2;1-4,8-9H.
What are the key properties of 5-bromo-2,3-dihydro-1H-inden-4-amine;pyridin-4-ylboronic acid;5-pyridin-4-yl-2,3-dihydro-1H-inden-4-amine?
5-bromo-2,3-dihydro-1H-inden-4-amine;pyridin-4-ylboronic acid;5-pyridin-4-yl-2,3-dihydro-1H-inden-4-amine has a molecular weight of 545.29 g/mol, XLogP of 4.10, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2,3-dihydro-1H-inden-4-amine;pyridin-4-ylboronic acid;5-pyridin-4-yl-2,3-dihydro-1H-inden-4-amine is sourced from PubChem (CID 159177898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).