N-[[2-(2-chlorophenyl)-1,3-oxazol-4-yl]methyl]-N',N'-diethylethane-1,2-diamine

C16H22ClN3O — CID 56658087

IUPACN-[[2-(2-chlorophenyl)-1,3-oxazol-4-yl]methyl]-N',N'-diethylethane-1,2-diamine
SMILESCCN(CC)CCNCc1coc(-c2ccccc2Cl)n1
InChIInChI=1S/C16H22ClN3O/c1-3-20(4-2)10-9-18-11-13-12-21-16(19-13)14-7-5-6-8-15(14)17/h5-8,12,18H,3-4,9-11H2,1-2H3
InChIKeySLGYAUJOYGDBMQ-UHFFFAOYSA-N
MW307.82 g/mol
LogP3.43
Rot. Bonds8

About N-[[2-(2-chlorophenyl)-1,3-oxazol-4-yl]methyl]-N',N'-diethylethane-1,2-diamine

N-[[2-(2-chlorophenyl)-1,3-oxazol-4-yl]methyl]-N',N'-diethylethane-1,2-diamine (PubChem CID 56658087) has the molecular formula C16H22ClN3O and a molecular weight of 307.82 g/mol. Its IUPAC name is N-[[2-(2-chlorophenyl)-1,3-oxazol-4-yl]methyl]-N',N'-diethylethane-1,2-diamine.

Molecular Properties

Compound NameN-[[2-(2-chlorophenyl)-1,3-oxazol-4-yl]methyl]-N',N'-diethylethane-1,2-diamine
PubChem CID56658087
Molecular FormulaC16H22ClN3O
Molecular Weight307.82 g/mol
Exact Mass307.15
IUPAC NameN-[[2-(2-chlorophenyl)-1,3-oxazol-4-yl]methyl]-N',N'-diethylethane-1,2-diamine
SMILESCCN(CC)CCNCc1coc(-c2ccccc2Cl)n1
InChIInChI=1S/C16H22ClN3O/c1-3-20(4-2)10-9-18-11-13-12-21-16(19-13)14-7-5-6-8-15(14)17/h5-8,12,18H,3-4,9-11H2,1-2H3
InChIKeySLGYAUJOYGDBMQ-UHFFFAOYSA-N
XLogP3.43
TPSA41.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.82
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[[2-(2-chlorophenyl)-1,3-oxazol-4-yl]methyl]-N',N'-diethylethane-1,2-diamine?
The IUPAC name of N-[[2-(2-chlorophenyl)-1,3-oxazol-4-yl]methyl]-N',N'-diethylethane-1,2-diamine (CID 56658087) is N-[[2-(2-chlorophenyl)-1,3-oxazol-4-yl]methyl]-N',N'-diethylethane-1,2-diamine.
What is the SMILES notation for N-[[2-(2-chlorophenyl)-1,3-oxazol-4-yl]methyl]-N',N'-diethylethane-1,2-diamine?
The canonical SMILES for N-[[2-(2-chlorophenyl)-1,3-oxazol-4-yl]methyl]-N',N'-diethylethane-1,2-diamine is CCN(CC)CCNCc1coc(-c2ccccc2Cl)n1.
What is the InChIKey of N-[[2-(2-chlorophenyl)-1,3-oxazol-4-yl]methyl]-N',N'-diethylethane-1,2-diamine?
The InChIKey is SLGYAUJOYGDBMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3O/c1-3-20(4-2)10-9-18-11-13-12-21-16(19-13)14-7-5-6-8-15(14)17/h5-8,12,18H,3-4,9-11H2,1-2H3.
What are the key properties of N-[[2-(2-chlorophenyl)-1,3-oxazol-4-yl]methyl]-N',N'-diethylethane-1,2-diamine?
N-[[2-(2-chlorophenyl)-1,3-oxazol-4-yl]methyl]-N',N'-diethylethane-1,2-diamine has a molecular weight of 307.82 g/mol, XLogP of 3.43, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2-chlorophenyl)-1,3-oxazol-4-yl]methyl]-N',N'-diethylethane-1,2-diamine is sourced from PubChem (CID 56658087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).