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

C14H18BrN3O — CID 62139260

IUPACN-[[5-[(4-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCc1nnc(Cc2ccc(Br)cc2)o1
InChIInChI=1S/C14H18BrN3O/c1-14(2,3)16-9-13-18-17-12(19-13)8-10-4-6-11(15)7-5-10/h4-7,16H,8-9H2,1-3H3
InChIKeyKIRQISJAEPMJNP-UHFFFAOYSA-N
MW324.22 g/mol
LogP3.31
Rot. Bonds4

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

N-[[5-[(4-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]-2-methylpropan-2-amine (PubChem CID 62139260) has the molecular formula C14H18BrN3O and a molecular weight of 324.22 g/mol. Its IUPAC name is N-[[5-[(4-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[[5-[(4-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]-2-methylpropan-2-amine
PubChem CID62139260
Molecular FormulaC14H18BrN3O
Molecular Weight324.22 g/mol
Exact Mass323.06
IUPAC NameN-[[5-[(4-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCc1nnc(Cc2ccc(Br)cc2)o1
InChIInChI=1S/C14H18BrN3O/c1-14(2,3)16-9-13-18-17-12(19-13)8-10-4-6-11(15)7-5-10/h4-7,16H,8-9H2,1-3H3
InChIKeyKIRQISJAEPMJNP-UHFFFAOYSA-N
XLogP3.31
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.22
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[(4-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[[5-[(4-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]-2-methylpropan-2-amine (CID 62139260) is N-[[5-[(4-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[[5-[(4-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[[5-[(4-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]-2-methylpropan-2-amine is CC(C)(C)NCc1nnc(Cc2ccc(Br)cc2)o1.
What is the InChIKey of N-[[5-[(4-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]-2-methylpropan-2-amine?
The InChIKey is KIRQISJAEPMJNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O/c1-14(2,3)16-9-13-18-17-12(19-13)8-10-4-6-11(15)7-5-10/h4-7,16H,8-9H2,1-3H3.
What are the key properties of N-[[5-[(4-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]-2-methylpropan-2-amine?
N-[[5-[(4-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]-2-methylpropan-2-amine has a molecular weight of 324.22 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[(4-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 62139260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).