N-[[2-(4-bromophenyl)-1,3-oxazol-4-yl]methyl]cycloheptanamine

C17H21BrN2O — CID 46218869

IUPACN-[[2-(4-bromophenyl)-1,3-oxazol-4-yl]methyl]cycloheptanamine
SMILESBrc1ccc(-c2nc(CNC3CCCCCC3)co2)cc1
InChIInChI=1S/C17H21BrN2O/c18-14-9-7-13(8-10-14)17-20-16(12-21-17)11-19-15-5-3-1-2-4-6-15/h7-10,12,15,19H,1-6,11H2
InChIKeyVCCOUBRZCCJPMA-UHFFFAOYSA-N
MW349.27 g/mol
LogP4.92
Rot. Bonds4

About N-[[2-(4-bromophenyl)-1,3-oxazol-4-yl]methyl]cycloheptanamine

N-[[2-(4-bromophenyl)-1,3-oxazol-4-yl]methyl]cycloheptanamine (PubChem CID 46218869) has the molecular formula C17H21BrN2O and a molecular weight of 349.27 g/mol. Its IUPAC name is N-[[2-(4-bromophenyl)-1,3-oxazol-4-yl]methyl]cycloheptanamine.

Molecular Properties

Compound NameN-[[2-(4-bromophenyl)-1,3-oxazol-4-yl]methyl]cycloheptanamine
PubChem CID46218869
Molecular FormulaC17H21BrN2O
Molecular Weight349.27 g/mol
Exact Mass348.08
IUPAC NameN-[[2-(4-bromophenyl)-1,3-oxazol-4-yl]methyl]cycloheptanamine
SMILESBrc1ccc(-c2nc(CNC3CCCCCC3)co2)cc1
InChIInChI=1S/C17H21BrN2O/c18-14-9-7-13(8-10-14)17-20-16(12-21-17)11-19-15-5-3-1-2-4-6-15/h7-10,12,15,19H,1-6,11H2
InChIKeyVCCOUBRZCCJPMA-UHFFFAOYSA-N
XLogP4.92
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.27
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-bromophenyl)-1,3-oxazol-4-yl]methyl]cycloheptanamine?
The IUPAC name of N-[[2-(4-bromophenyl)-1,3-oxazol-4-yl]methyl]cycloheptanamine (CID 46218869) is N-[[2-(4-bromophenyl)-1,3-oxazol-4-yl]methyl]cycloheptanamine.
What is the SMILES notation for N-[[2-(4-bromophenyl)-1,3-oxazol-4-yl]methyl]cycloheptanamine?
The canonical SMILES for N-[[2-(4-bromophenyl)-1,3-oxazol-4-yl]methyl]cycloheptanamine is Brc1ccc(-c2nc(CNC3CCCCCC3)co2)cc1.
What is the InChIKey of N-[[2-(4-bromophenyl)-1,3-oxazol-4-yl]methyl]cycloheptanamine?
The InChIKey is VCCOUBRZCCJPMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2O/c18-14-9-7-13(8-10-14)17-20-16(12-21-17)11-19-15-5-3-1-2-4-6-15/h7-10,12,15,19H,1-6,11H2.
What are the key properties of N-[[2-(4-bromophenyl)-1,3-oxazol-4-yl]methyl]cycloheptanamine?
N-[[2-(4-bromophenyl)-1,3-oxazol-4-yl]methyl]cycloheptanamine has a molecular weight of 349.27 g/mol, XLogP of 4.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-bromophenyl)-1,3-oxazol-4-yl]methyl]cycloheptanamine is sourced from PubChem (CID 46218869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).