N-[[3-(3-bromo-4-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylpropan-2-amine

C12H15BrN4O — CID 126834221

IUPACN-[[3-(3-bromo-4-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylpropan-2-amine
SMILESCC(C)N(C)Cc1nc(-c2ccncc2Br)no1
InChIInChI=1S/C12H15BrN4O/c1-8(2)17(3)7-11-15-12(16-18-11)9-4-5-14-6-10(9)13/h4-6,8H,7H2,1-3H3
InChIKeyZNEKHLYEKKYYDQ-UHFFFAOYSA-N
MW311.18 g/mol
LogP2.73
Rot. Bonds4

About N-[[3-(3-bromo-4-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylpropan-2-amine

N-[[3-(3-bromo-4-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylpropan-2-amine (PubChem CID 126834221) has the molecular formula C12H15BrN4O and a molecular weight of 311.18 g/mol. Its IUPAC name is N-[[3-(3-bromo-4-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylpropan-2-amine.

Molecular Properties

Compound NameN-[[3-(3-bromo-4-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylpropan-2-amine
PubChem CID126834221
Molecular FormulaC12H15BrN4O
Molecular Weight311.18 g/mol
Exact Mass310.04
IUPAC NameN-[[3-(3-bromo-4-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylpropan-2-amine
SMILESCC(C)N(C)Cc1nc(-c2ccncc2Br)no1
InChIInChI=1S/C12H15BrN4O/c1-8(2)17(3)7-11-15-12(16-18-11)9-4-5-14-6-10(9)13/h4-6,8H,7H2,1-3H3
InChIKeyZNEKHLYEKKYYDQ-UHFFFAOYSA-N
XLogP2.73
TPSA55.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.18
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(3-bromo-4-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylpropan-2-amine?
The IUPAC name of N-[[3-(3-bromo-4-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylpropan-2-amine (CID 126834221) is N-[[3-(3-bromo-4-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylpropan-2-amine.
What is the SMILES notation for N-[[3-(3-bromo-4-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylpropan-2-amine?
The canonical SMILES for N-[[3-(3-bromo-4-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylpropan-2-amine is CC(C)N(C)Cc1nc(-c2ccncc2Br)no1.
What is the InChIKey of N-[[3-(3-bromo-4-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylpropan-2-amine?
The InChIKey is ZNEKHLYEKKYYDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN4O/c1-8(2)17(3)7-11-15-12(16-18-11)9-4-5-14-6-10(9)13/h4-6,8H,7H2,1-3H3.
What are the key properties of N-[[3-(3-bromo-4-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylpropan-2-amine?
N-[[3-(3-bromo-4-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylpropan-2-amine has a molecular weight of 311.18 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3-bromo-4-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylpropan-2-amine is sourced from PubChem (CID 126834221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).