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

C20H29BrN2O — CID 66581231

IUPACN-[[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]methyl]-N-methyloctan-1-amine
SMILESCCCCCCCCN(C)Cc1c(C)noc1-c1ccc(Br)cc1
InChIInChI=1S/C20H29BrN2O/c1-4-5-6-7-8-9-14-23(3)15-19-16(2)22-24-20(19)17-10-12-18(21)13-11-17/h10-13H,4-9,14-15H2,1-3H3
InChIKeyHDFVGBOWGDGQMB-UHFFFAOYSA-N
MW393.37 g/mol
LogP6.20
Rot. Bonds10

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

N-[[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]methyl]-N-methyloctan-1-amine (PubChem CID 66581231) has the molecular formula C20H29BrN2O and a molecular weight of 393.37 g/mol. Its IUPAC name is N-[[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]methyl]-N-methyloctan-1-amine.

Molecular Properties

Compound NameN-[[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]methyl]-N-methyloctan-1-amine
PubChem CID66581231
Molecular FormulaC20H29BrN2O
Molecular Weight393.37 g/mol
Exact Mass392.15
IUPAC NameN-[[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]methyl]-N-methyloctan-1-amine
SMILESCCCCCCCCN(C)Cc1c(C)noc1-c1ccc(Br)cc1
InChIInChI=1S/C20H29BrN2O/c1-4-5-6-7-8-9-14-23(3)15-19-16(2)22-24-20(19)17-10-12-18(21)13-11-17/h10-13H,4-9,14-15H2,1-3H3
InChIKeyHDFVGBOWGDGQMB-UHFFFAOYSA-N
XLogP6.20
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.37
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]methyl]-N-methyloctan-1-amine?
The IUPAC name of N-[[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]methyl]-N-methyloctan-1-amine (CID 66581231) is N-[[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]methyl]-N-methyloctan-1-amine.
What is the SMILES notation for N-[[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]methyl]-N-methyloctan-1-amine?
The canonical SMILES for N-[[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]methyl]-N-methyloctan-1-amine is CCCCCCCCN(C)Cc1c(C)noc1-c1ccc(Br)cc1.
What is the InChIKey of N-[[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]methyl]-N-methyloctan-1-amine?
The InChIKey is HDFVGBOWGDGQMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29BrN2O/c1-4-5-6-7-8-9-14-23(3)15-19-16(2)22-24-20(19)17-10-12-18(21)13-11-17/h10-13H,4-9,14-15H2,1-3H3.
What are the key properties of N-[[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]methyl]-N-methyloctan-1-amine?
N-[[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]methyl]-N-methyloctan-1-amine has a molecular weight of 393.37 g/mol, XLogP of 6.20, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]methyl]-N-methyloctan-1-amine is sourced from PubChem (CID 66581231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).