2-bromo-6-(3,5-ditert-butylphenyl)pyridine;2-butyl-6-(3,5-ditert-butylphenyl)pyridine;propan-1-amine

C45H66BrN3 — CID 159710261

IUPAC2-bromo-6-(3,5-ditert-butylphenyl)pyridine;2-butyl-6-(3,5-ditert-butylphenyl)pyridine;propan-1-amine
SMILESCC(C)(C)c1cc(-c2cccc(Br)n2)cc(C(C)(C)C)c1.CCCCc1cccc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)n1.CCCN
InChIInChI=1S/C23H33N.C19H24BrN.C3H9N/c1-8-9-11-20-12-10-13-21(24-20)17-14-18(22(2,3)4)16-19(15-17)23(5,6)7;1-18(2,3)14-10-13(11-15(12-14)19(4,5)6)16-8-7-9-17(20)21-16;1-2-3-4/h10,12-16H,8-9,11H2,1-7H3;7-12H,1-6H3;2-4H2,1H3
InChIKeyMYTBDZKEYDQJJL-UHFFFAOYSA-N
MW728.95 g/mol
LogP13.15
Rot. Bonds6

About 2-bromo-6-(3,5-ditert-butylphenyl)pyridine;2-butyl-6-(3,5-ditert-butylphenyl)pyridine;propan-1-amine

2-bromo-6-(3,5-ditert-butylphenyl)pyridine;2-butyl-6-(3,5-ditert-butylphenyl)pyridine;propan-1-amine (PubChem CID 159710261) has the molecular formula C45H66BrN3 and a molecular weight of 728.95 g/mol. Its IUPAC name is 2-bromo-6-(3,5-ditert-butylphenyl)pyridine;2-butyl-6-(3,5-ditert-butylphenyl)pyridine;propan-1-amine.

Molecular Properties

Compound Name2-bromo-6-(3,5-ditert-butylphenyl)pyridine;2-butyl-6-(3,5-ditert-butylphenyl)pyridine;propan-1-amine
PubChem CID159710261
Molecular FormulaC45H66BrN3
Molecular Weight728.95 g/mol
Exact Mass727.44
IUPAC Name2-bromo-6-(3,5-ditert-butylphenyl)pyridine;2-butyl-6-(3,5-ditert-butylphenyl)pyridine;propan-1-amine
SMILESCC(C)(C)c1cc(-c2cccc(Br)n2)cc(C(C)(C)C)c1.CCCCc1cccc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)n1.CCCN
InChIInChI=1S/C23H33N.C19H24BrN.C3H9N/c1-8-9-11-20-12-10-13-21(24-20)17-14-18(22(2,3)4)16-19(15-17)23(5,6)7;1-18(2,3)14-10-13(11-15(12-14)19(4,5)6)16-8-7-9-17(20)21-16;1-2-3-4/h10,12-16H,8-9,11H2,1-7H3;7-12H,1-6H3;2-4H2,1H3
InChIKeyMYTBDZKEYDQJJL-UHFFFAOYSA-N
XLogP13.15
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.95
LogP ≤ 513.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-[3-bromo-5-(6-octyl-2-pyridinyl)phenyl]-6-octylpyridine
CID 163215048
2-butyl-6-(6-tert-butyl-2-pyridinyl)pyridine
CID 145133431
2,6-bis(3,5-ditert-butylphenyl)pyridine
CID 102450802
(6-butyl-2-pyridinyl)methanamine
CID 67813294
3-[6-(4-methoxyphenyl)-2-pyridinyl]propan-1-amine
CID 170878546
2,6-dipentylpyridine
CID 58097448
2-bromo-6-[3-(6-bromo-2-pyridinyl)phenyl]pyridine
CID 132991958
2,6-didodecylpyridine
CID 90943274
[3,5-bis(trifluoromethyl)phenyl]boronic acid;2-[3,5-bis(trifluoromethyl)phenyl]-6-bromopyridine;2,6-dibromopyridine
CID 157261951
2-butyl-6-(trifluoromethyl)pyridine
CID 126570654
2-[6-(4-chlorophenyl)-2-pyridinyl]ethanamine
CID 83713592
2-(6-butyl-2-pyridinyl)-4-methylpyrimidine
CID 14253092

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-(3,5-ditert-butylphenyl)pyridine;2-butyl-6-(3,5-ditert-butylphenyl)pyridine;propan-1-amine?
The IUPAC name of 2-bromo-6-(3,5-ditert-butylphenyl)pyridine;2-butyl-6-(3,5-ditert-butylphenyl)pyridine;propan-1-amine (CID 159710261) is 2-bromo-6-(3,5-ditert-butylphenyl)pyridine;2-butyl-6-(3,5-ditert-butylphenyl)pyridine;propan-1-amine.
What is the SMILES notation for 2-bromo-6-(3,5-ditert-butylphenyl)pyridine;2-butyl-6-(3,5-ditert-butylphenyl)pyridine;propan-1-amine?
The canonical SMILES for 2-bromo-6-(3,5-ditert-butylphenyl)pyridine;2-butyl-6-(3,5-ditert-butylphenyl)pyridine;propan-1-amine is CC(C)(C)c1cc(-c2cccc(Br)n2)cc(C(C)(C)C)c1.CCCCc1cccc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)n1.CCCN.
What is the InChIKey of 2-bromo-6-(3,5-ditert-butylphenyl)pyridine;2-butyl-6-(3,5-ditert-butylphenyl)pyridine;propan-1-amine?
The InChIKey is MYTBDZKEYDQJJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N.C19H24BrN.C3H9N/c1-8-9-11-20-12-10-13-21(24-20)17-14-18(22(2,3)4)16-19(15-17)23(5,6)7;1-18(2,3)14-10-13(11-15(12-14)19(4,5)6)16-8-7-9-17(20)21-16;1-2-3-4/h10,12-16H,8-9,11H2,1-7H3;7-12H,1-6H3;2-4H2,1H3.
What are the key properties of 2-bromo-6-(3,5-ditert-butylphenyl)pyridine;2-butyl-6-(3,5-ditert-butylphenyl)pyridine;propan-1-amine?
2-bromo-6-(3,5-ditert-butylphenyl)pyridine;2-butyl-6-(3,5-ditert-butylphenyl)pyridine;propan-1-amine has a molecular weight of 728.95 g/mol, XLogP of 13.15, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-(3,5-ditert-butylphenyl)pyridine;2-butyl-6-(3,5-ditert-butylphenyl)pyridine;propan-1-amine is sourced from PubChem (CID 159710261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).