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

C16H20BrN3O — CID 63350862

IUPAC2-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-methylcycloheptan-1-amine
SMILESCNC1CCCCCC1c1nc(-c2ccccc2Br)no1
InChIInChI=1S/C16H20BrN3O/c1-18-14-10-4-2-3-8-12(14)16-19-15(20-21-16)11-7-5-6-9-13(11)17/h5-7,9,12,14,18H,2-4,8,10H2,1H3
InChIKeyNKRPBAXLXWNORH-UHFFFAOYSA-N
MW350.26 g/mol
LogP4.13
Rot. Bonds3

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

2-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-methylcycloheptan-1-amine (PubChem CID 63350862) has the molecular formula C16H20BrN3O and a molecular weight of 350.26 g/mol. Its IUPAC name is 2-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-methylcycloheptan-1-amine.

Molecular Properties

Compound Name2-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-methylcycloheptan-1-amine
PubChem CID63350862
Molecular FormulaC16H20BrN3O
Molecular Weight350.26 g/mol
Exact Mass349.08
IUPAC Name2-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-methylcycloheptan-1-amine
SMILESCNC1CCCCCC1c1nc(-c2ccccc2Br)no1
InChIInChI=1S/C16H20BrN3O/c1-18-14-10-4-2-3-8-12(14)16-19-15(20-21-16)11-7-5-6-9-13(11)17/h5-7,9,12,14,18H,2-4,8,10H2,1H3
InChIKeyNKRPBAXLXWNORH-UHFFFAOYSA-N
XLogP4.13
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.26
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylcyclohexan-1-amine
CID 107924535
N-methyl-2-(3-phenyl-1,2,4-oxadiazol-5-yl)cycloheptan-1-amine
CID 63347847
4-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-methyloxolan-3-amine
CID 66238041
2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylcyclohexan-1-amine
CID 63347506
2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylcyclohexan-1-amine
CID 63348400
N-ethyl-2-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
CID 63352575
N-methyl-2-[3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine
CID 65198285
2-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylcyclopentan-1-amine
CID 63350172
2-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile
CID 106524281
3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methyloxan-4-amine
CID 106474380
2-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylcyclopentan-1-amine
CID 107918248
N-methyl-2-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
CID 63350657

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-methylcycloheptan-1-amine?
The IUPAC name of 2-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-methylcycloheptan-1-amine (CID 63350862) is 2-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-methylcycloheptan-1-amine.
What is the SMILES notation for 2-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-methylcycloheptan-1-amine?
The canonical SMILES for 2-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-methylcycloheptan-1-amine is CNC1CCCCCC1c1nc(-c2ccccc2Br)no1.
What is the InChIKey of 2-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-methylcycloheptan-1-amine?
The InChIKey is NKRPBAXLXWNORH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrN3O/c1-18-14-10-4-2-3-8-12(14)16-19-15(20-21-16)11-7-5-6-9-13(11)17/h5-7,9,12,14,18H,2-4,8,10H2,1H3.
What are the key properties of 2-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-methylcycloheptan-1-amine?
2-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-methylcycloheptan-1-amine has a molecular weight of 350.26 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-methylcycloheptan-1-amine is sourced from PubChem (CID 63350862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).