5-bromo-6-[(3R)-3-methylhept-1-ynyl]pyridin-2-amine

C13H17BrN2 — CID 152957953

IUPAC5-bromo-6-[(3R)-3-methylhept-1-ynyl]pyridin-2-amine
SMILESCCCC[C@@H](C)C#Cc1nc(N)ccc1Br
InChIInChI=1S/C13H17BrN2/c1-3-4-5-10(2)6-8-12-11(14)7-9-13(15)16-12/h7,9-10H,3-5H2,1-2H3,(H2,15,16)/t10-/m1/s1
InChIKeyUPZRJPBKVYPTBO-SNVBAGLBSA-N
MW281.20 g/mol
LogP3.60
Rot. Bonds3

About 5-bromo-6-[(3R)-3-methylhept-1-ynyl]pyridin-2-amine

5-bromo-6-[(3R)-3-methylhept-1-ynyl]pyridin-2-amine (PubChem CID 152957953) has the molecular formula C13H17BrN2 and a molecular weight of 281.20 g/mol. Its IUPAC name is 5-bromo-6-[(3R)-3-methylhept-1-ynyl]pyridin-2-amine.

Molecular Properties

Compound Name5-bromo-6-[(3R)-3-methylhept-1-ynyl]pyridin-2-amine
PubChem CID152957953
Molecular FormulaC13H17BrN2
Molecular Weight281.20 g/mol
Exact Mass280.06
IUPAC Name5-bromo-6-[(3R)-3-methylhept-1-ynyl]pyridin-2-amine
SMILESCCCC[C@@H](C)C#Cc1nc(N)ccc1Br
InChIInChI=1S/C13H17BrN2/c1-3-4-5-10(2)6-8-12-11(14)7-9-13(15)16-12/h7,9-10H,3-5H2,1-2H3,(H2,15,16)/t10-/m1/s1
InChIKeyUPZRJPBKVYPTBO-SNVBAGLBSA-N
XLogP3.60
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.20
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-[(3R)-3-methylhept-1-ynyl]pyridin-2-amine?
The IUPAC name of 5-bromo-6-[(3R)-3-methylhept-1-ynyl]pyridin-2-amine (CID 152957953) is 5-bromo-6-[(3R)-3-methylhept-1-ynyl]pyridin-2-amine.
What is the SMILES notation for 5-bromo-6-[(3R)-3-methylhept-1-ynyl]pyridin-2-amine?
The canonical SMILES for 5-bromo-6-[(3R)-3-methylhept-1-ynyl]pyridin-2-amine is CCCC[C@@H](C)C#Cc1nc(N)ccc1Br.
What is the InChIKey of 5-bromo-6-[(3R)-3-methylhept-1-ynyl]pyridin-2-amine?
The InChIKey is UPZRJPBKVYPTBO-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H17BrN2/c1-3-4-5-10(2)6-8-12-11(14)7-9-13(15)16-12/h7,9-10H,3-5H2,1-2H3,(H2,15,16)/t10-/m1/s1.
What are the key properties of 5-bromo-6-[(3R)-3-methylhept-1-ynyl]pyridin-2-amine?
5-bromo-6-[(3R)-3-methylhept-1-ynyl]pyridin-2-amine has a molecular weight of 281.20 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-[(3R)-3-methylhept-1-ynyl]pyridin-2-amine is sourced from PubChem (CID 152957953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).