5-(4-aminobut-1-ynyl)-3-bromopyridin-2-amine;dihydrochloride

C9H12BrCl2N3 — CID 178024073

IUPAC5-(4-aminobut-1-ynyl)-3-bromopyridin-2-amine;dihydrochloride
SMILESCl.Cl.NCCC#Cc1cnc(N)c(Br)c1
InChIInChI=1S/C9H10BrN3.2ClH/c10-8-5-7(3-1-2-4-11)6-13-9(8)12;;/h5-6H,2,4,11H2,(H2,12,13);2*1H
InChIKeyLBWZGSVIVOBZHH-UHFFFAOYSA-N
MW313.03 g/mol
LogP1.97
Rot. Bonds1

About 5-(4-aminobut-1-ynyl)-3-bromopyridin-2-amine;dihydrochloride

5-(4-aminobut-1-ynyl)-3-bromopyridin-2-amine;dihydrochloride (PubChem CID 178024073) has the molecular formula C9H12BrCl2N3 and a molecular weight of 313.03 g/mol. Its IUPAC name is 5-(4-aminobut-1-ynyl)-3-bromopyridin-2-amine;dihydrochloride.

Molecular Properties

Compound Name5-(4-aminobut-1-ynyl)-3-bromopyridin-2-amine;dihydrochloride
PubChem CID178024073
Molecular FormulaC9H12BrCl2N3
Molecular Weight313.03 g/mol
Exact Mass310.96
IUPAC Name5-(4-aminobut-1-ynyl)-3-bromopyridin-2-amine;dihydrochloride
SMILESCl.Cl.NCCC#Cc1cnc(N)c(Br)c1
InChIInChI=1S/C9H10BrN3.2ClH/c10-8-5-7(3-1-2-4-11)6-13-9(8)12;;/h5-6H,2,4,11H2,(H2,12,13);2*1H
InChIKeyLBWZGSVIVOBZHH-UHFFFAOYSA-N
XLogP1.97
TPSA64.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.03
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[(4S)-4-aminopent-1-ynyl]-3-bromopyridin-2-amine
CID 178024170
4-(2-methoxypyrimidin-5-yl)but-3-yn-1-amine
CID 130533852
4-(5-fluoro-3-pyridinyl)but-3-yn-1-amine
CID 116641360
[2-amino-5-(3-sulfanylprop-1-ynyl)-3-pyridinyl]methanol
CID 169486518
5-[4-(methylamino)but-1-ynyl]-3-(trifluoromethyl)pyridin-2-amine
CID 170464899
(6-amino-5-bromo-3-pyridinyl)methanol
CID 67263286
2-amino-5-[4-(methylamino)but-1-ynyl]pyridine-3-carboxylic acid
CID 170464654
4-(4-chlorophenyl)but-3-yn-1-amine
CID 116641356
3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]prop-2-yn-1-ol
CID 169485449
3-bromo-5-ethoxypyridin-2-amine
CID 146405425
4-(6-amino-5-methyl-3-pyridinyl)but-3-ynamide
CID 170472675
4-(4-fluorophenyl)but-3-yn-1-amine
CID 116641342

Frequently Asked Questions

What is the IUPAC name of 5-(4-aminobut-1-ynyl)-3-bromopyridin-2-amine;dihydrochloride?
The IUPAC name of 5-(4-aminobut-1-ynyl)-3-bromopyridin-2-amine;dihydrochloride (CID 178024073) is 5-(4-aminobut-1-ynyl)-3-bromopyridin-2-amine;dihydrochloride.
What is the SMILES notation for 5-(4-aminobut-1-ynyl)-3-bromopyridin-2-amine;dihydrochloride?
The canonical SMILES for 5-(4-aminobut-1-ynyl)-3-bromopyridin-2-amine;dihydrochloride is Cl.Cl.NCCC#Cc1cnc(N)c(Br)c1.
What is the InChIKey of 5-(4-aminobut-1-ynyl)-3-bromopyridin-2-amine;dihydrochloride?
The InChIKey is LBWZGSVIVOBZHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrN3.2ClH/c10-8-5-7(3-1-2-4-11)6-13-9(8)12;;/h5-6H,2,4,11H2,(H2,12,13);2*1H.
What are the key properties of 5-(4-aminobut-1-ynyl)-3-bromopyridin-2-amine;dihydrochloride?
5-(4-aminobut-1-ynyl)-3-bromopyridin-2-amine;dihydrochloride has a molecular weight of 313.03 g/mol, XLogP of 1.97, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-aminobut-1-ynyl)-3-bromopyridin-2-amine;dihydrochloride is sourced from PubChem (CID 178024073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).