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

C22H31BrN2O — CID 56669725

IUPACN-[[2-(2-bromophenyl)-1,3-oxazol-4-yl]methyl]cyclododecanamine
SMILESBrc1ccccc1-c1nc(CNC2CCCCCCCCCCC2)co1
InChIInChI=1S/C22H31BrN2O/c23-21-15-11-10-14-20(21)22-25-19(17-26-22)16-24-18-12-8-6-4-2-1-3-5-7-9-13-18/h10-11,14-15,17-18,24H,1-9,12-13,16H2
InChIKeyALVIZHWBWXLTPS-UHFFFAOYSA-N
MW419.41 g/mol
LogP6.87
Rot. Bonds4

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

N-[[2-(2-bromophenyl)-1,3-oxazol-4-yl]methyl]cyclododecanamine (PubChem CID 56669725) has the molecular formula C22H31BrN2O and a molecular weight of 419.41 g/mol. Its IUPAC name is N-[[2-(2-bromophenyl)-1,3-oxazol-4-yl]methyl]cyclododecanamine.

Molecular Properties

Compound NameN-[[2-(2-bromophenyl)-1,3-oxazol-4-yl]methyl]cyclododecanamine
PubChem CID56669725
Molecular FormulaC22H31BrN2O
Molecular Weight419.41 g/mol
Exact Mass418.16
IUPAC NameN-[[2-(2-bromophenyl)-1,3-oxazol-4-yl]methyl]cyclododecanamine
SMILESBrc1ccccc1-c1nc(CNC2CCCCCCCCCCC2)co1
InChIInChI=1S/C22H31BrN2O/c23-21-15-11-10-14-20(21)22-25-19(17-26-22)16-24-18-12-8-6-4-2-1-3-5-7-9-13-18/h10-11,14-15,17-18,24H,1-9,12-13,16H2
InChIKeyALVIZHWBWXLTPS-UHFFFAOYSA-N
XLogP6.87
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.41
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(2-bromophenyl)-1,3-oxazol-4-yl]methyl]cyclododecanamine?
The IUPAC name of N-[[2-(2-bromophenyl)-1,3-oxazol-4-yl]methyl]cyclododecanamine (CID 56669725) is N-[[2-(2-bromophenyl)-1,3-oxazol-4-yl]methyl]cyclododecanamine.
What is the SMILES notation for N-[[2-(2-bromophenyl)-1,3-oxazol-4-yl]methyl]cyclododecanamine?
The canonical SMILES for N-[[2-(2-bromophenyl)-1,3-oxazol-4-yl]methyl]cyclododecanamine is Brc1ccccc1-c1nc(CNC2CCCCCCCCCCC2)co1.
What is the InChIKey of N-[[2-(2-bromophenyl)-1,3-oxazol-4-yl]methyl]cyclododecanamine?
The InChIKey is ALVIZHWBWXLTPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31BrN2O/c23-21-15-11-10-14-20(21)22-25-19(17-26-22)16-24-18-12-8-6-4-2-1-3-5-7-9-13-18/h10-11,14-15,17-18,24H,1-9,12-13,16H2.
What are the key properties of N-[[2-(2-bromophenyl)-1,3-oxazol-4-yl]methyl]cyclododecanamine?
N-[[2-(2-bromophenyl)-1,3-oxazol-4-yl]methyl]cyclododecanamine has a molecular weight of 419.41 g/mol, XLogP of 6.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2-bromophenyl)-1,3-oxazol-4-yl]methyl]cyclododecanamine is sourced from PubChem (CID 56669725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).