5-bromo-2-methylpyridine;2,5-dibromopyridine;(1S)-1-(6-methyl-3-pyridinyl)propan-1-amine

C20H23Br3N4 — CID 157396564

IUPAC5-bromo-2-methylpyridine;2,5-dibromopyridine;(1S)-1-(6-methyl-3-pyridinyl)propan-1-amine
SMILESBrc1ccc(Br)nc1.CC[C@H](N)c1ccc(C)nc1.Cc1ccc(Br)cn1
InChIInChI=1S/C9H14N2.C6H6BrN.C5H3Br2N/c1-3-9(10)8-5-4-7(2)11-6-8;1-5-2-3-6(7)4-8-5;6-4-1-2-5(7)8-3-4/h4-6,9H,3,10H2,1-2H3;2-4H,1H3;1-3H/t9-;;/m0../s1
InChIKeyBMQGDHUJVORJHS-WWPIYYJJSA-N
MW559.14 g/mol
LogP6.56
Rot. Bonds2

About 5-bromo-2-methylpyridine;2,5-dibromopyridine;(1S)-1-(6-methyl-3-pyridinyl)propan-1-amine

5-bromo-2-methylpyridine;2,5-dibromopyridine;(1S)-1-(6-methyl-3-pyridinyl)propan-1-amine (PubChem CID 157396564) has the molecular formula C20H23Br3N4 and a molecular weight of 559.14 g/mol. Its IUPAC name is 5-bromo-2-methylpyridine;2,5-dibromopyridine;(1S)-1-(6-methyl-3-pyridinyl)propan-1-amine.

Molecular Properties

Compound Name5-bromo-2-methylpyridine;2,5-dibromopyridine;(1S)-1-(6-methyl-3-pyridinyl)propan-1-amine
PubChem CID157396564
Molecular FormulaC20H23Br3N4
Molecular Weight559.14 g/mol
Exact Mass555.95
IUPAC Name5-bromo-2-methylpyridine;2,5-dibromopyridine;(1S)-1-(6-methyl-3-pyridinyl)propan-1-amine
SMILESBrc1ccc(Br)nc1.CC[C@H](N)c1ccc(C)nc1.Cc1ccc(Br)cn1
InChIInChI=1S/C9H14N2.C6H6BrN.C5H3Br2N/c1-3-9(10)8-5-4-7(2)11-6-8;1-5-2-3-6(7)4-8-5;6-4-1-2-5(7)8-3-4/h4-6,9H,3,10H2,1-2H3;2-4H,1H3;1-3H/t9-;;/m0../s1
InChIKeyBMQGDHUJVORJHS-WWPIYYJJSA-N
XLogP6.56
TPSA64.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.14
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Anabasamine
CID 161313
Anabasamine hydrochloride
CID 438950
rac-N1-(1-(4-Methylpyridin-2-yl)ethyl)-N1-(3-methylpyridin-2-yl)methyl)butane-1,4-diamine
CID 53324136
4'-Bromo-2,2':6',2''-terpyridine
CID 10614995
racN1-(3-Methylpyridin-2-ylmethyl)-N1-(1-pyridin-2-ylethyl)butane-1,4-diamine
CID 25177628
rac-N1-(3,5-dimethylpyridin-2-ylmethyl)-N1-(1-pyridin-2-yl-ethyl)butane-1,4-diamine
CID 25177631
4-bromo-N-[phenyl(pyridin-4-yl)methyl]aniline;hydrochloride
CID 24747389
(S)-N1-((3-methylpyridin-2-yl)methyl)-N1-(1-(pyridin-2-yl)ethyl)butane-1,4-diamine
CID 53321478
4-bromo-N-[[6-[(4-bromoanilino)methyl]-3-pyridinyl]methyl]aniline
CID 155519235
US10253017, Example 24
CID 145866189
US10253017, Example 35
CID 145866192
2-(Pyridin-2-yl)-1-(pyridin-3-yl)ethan-1-amine
CID 43138968

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methylpyridine;2,5-dibromopyridine;(1S)-1-(6-methyl-3-pyridinyl)propan-1-amine?
The IUPAC name of 5-bromo-2-methylpyridine;2,5-dibromopyridine;(1S)-1-(6-methyl-3-pyridinyl)propan-1-amine (CID 157396564) is 5-bromo-2-methylpyridine;2,5-dibromopyridine;(1S)-1-(6-methyl-3-pyridinyl)propan-1-amine.
What is the SMILES notation for 5-bromo-2-methylpyridine;2,5-dibromopyridine;(1S)-1-(6-methyl-3-pyridinyl)propan-1-amine?
The canonical SMILES for 5-bromo-2-methylpyridine;2,5-dibromopyridine;(1S)-1-(6-methyl-3-pyridinyl)propan-1-amine is Brc1ccc(Br)nc1.CC[C@H](N)c1ccc(C)nc1.Cc1ccc(Br)cn1.
What is the InChIKey of 5-bromo-2-methylpyridine;2,5-dibromopyridine;(1S)-1-(6-methyl-3-pyridinyl)propan-1-amine?
The InChIKey is BMQGDHUJVORJHS-WWPIYYJJSA-N. The full InChI is InChI=1S/C9H14N2.C6H6BrN.C5H3Br2N/c1-3-9(10)8-5-4-7(2)11-6-8;1-5-2-3-6(7)4-8-5;6-4-1-2-5(7)8-3-4/h4-6,9H,3,10H2,1-2H3;2-4H,1H3;1-3H/t9-;;/m0../s1.
What are the key properties of 5-bromo-2-methylpyridine;2,5-dibromopyridine;(1S)-1-(6-methyl-3-pyridinyl)propan-1-amine?
5-bromo-2-methylpyridine;2,5-dibromopyridine;(1S)-1-(6-methyl-3-pyridinyl)propan-1-amine has a molecular weight of 559.14 g/mol, XLogP of 6.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methylpyridine;2,5-dibromopyridine;(1S)-1-(6-methyl-3-pyridinyl)propan-1-amine is sourced from PubChem (CID 157396564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).