N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-[(5-bromo-2-fluorophenyl)methyl]cyclopropanamine

C14H16BrFN4O — CID 120750907

IUPACN-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-[(5-bromo-2-fluorophenyl)methyl]cyclopropanamine
SMILESNCc1nc(CN(Cc2cc(Br)ccc2F)C2CC2)no1
InChIInChI=1S/C14H16BrFN4O/c15-10-1-4-12(16)9(5-10)7-20(11-2-3-11)8-13-18-14(6-17)21-19-13/h1,4-5,11H,2-3,6-8,17H2
InChIKeyXMAJLHIGQJBSIX-UHFFFAOYSA-N
MW355.21 g/mol
LogP2.59
Rot. Bonds6

About N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-[(5-bromo-2-fluorophenyl)methyl]cyclopropanamine

N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-[(5-bromo-2-fluorophenyl)methyl]cyclopropanamine (PubChem CID 120750907) has the molecular formula C14H16BrFN4O and a molecular weight of 355.21 g/mol. Its IUPAC name is N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-[(5-bromo-2-fluorophenyl)methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-[(5-bromo-2-fluorophenyl)methyl]cyclopropanamine
PubChem CID120750907
Molecular FormulaC14H16BrFN4O
Molecular Weight355.21 g/mol
Exact Mass354.05
IUPAC NameN-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-[(5-bromo-2-fluorophenyl)methyl]cyclopropanamine
SMILESNCc1nc(CN(Cc2cc(Br)ccc2F)C2CC2)no1
InChIInChI=1S/C14H16BrFN4O/c15-10-1-4-12(16)9(5-10)7-20(11-2-3-11)8-13-18-14(6-17)21-19-13/h1,4-5,11H,2-3,6-8,17H2
InChIKeyXMAJLHIGQJBSIX-UHFFFAOYSA-N
XLogP2.59
TPSA68.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.21
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-[(5-bromo-2-fluorophenyl)methyl]cyclopropanamine?
The IUPAC name of N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-[(5-bromo-2-fluorophenyl)methyl]cyclopropanamine (CID 120750907) is N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-[(5-bromo-2-fluorophenyl)methyl]cyclopropanamine.
What is the SMILES notation for N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-[(5-bromo-2-fluorophenyl)methyl]cyclopropanamine?
The canonical SMILES for N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-[(5-bromo-2-fluorophenyl)methyl]cyclopropanamine is NCc1nc(CN(Cc2cc(Br)ccc2F)C2CC2)no1.
What is the InChIKey of N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-[(5-bromo-2-fluorophenyl)methyl]cyclopropanamine?
The InChIKey is XMAJLHIGQJBSIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrFN4O/c15-10-1-4-12(16)9(5-10)7-20(11-2-3-11)8-13-18-14(6-17)21-19-13/h1,4-5,11H,2-3,6-8,17H2.
What are the key properties of N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-[(5-bromo-2-fluorophenyl)methyl]cyclopropanamine?
N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-[(5-bromo-2-fluorophenyl)methyl]cyclopropanamine has a molecular weight of 355.21 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-[(5-bromo-2-fluorophenyl)methyl]cyclopropanamine is sourced from PubChem (CID 120750907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).