3-[5-(3-chloro-2-methylphenyl)-1,3-oxazol-2-yl]-N-propylpropan-1-amine

C16H21ClN2O — CID 107100477

IUPAC3-[5-(3-chloro-2-methylphenyl)-1,3-oxazol-2-yl]-N-propylpropan-1-amine
SMILESCCCNCCCc1ncc(-c2cccc(Cl)c2C)o1
InChIInChI=1S/C16H21ClN2O/c1-3-9-18-10-5-8-16-19-11-15(20-16)13-6-4-7-14(17)12(13)2/h4,6-7,11,18H,3,5,8-10H2,1-2H3
InChIKeyATUJELLUBPDRHU-UHFFFAOYSA-N
MW292.81 g/mol
LogP4.24
Rot. Bonds7

About 3-[5-(3-chloro-2-methylphenyl)-1,3-oxazol-2-yl]-N-propylpropan-1-amine

3-[5-(3-chloro-2-methylphenyl)-1,3-oxazol-2-yl]-N-propylpropan-1-amine (PubChem CID 107100477) has the molecular formula C16H21ClN2O and a molecular weight of 292.81 g/mol. Its IUPAC name is 3-[5-(3-chloro-2-methylphenyl)-1,3-oxazol-2-yl]-N-propylpropan-1-amine.

Molecular Properties

Compound Name3-[5-(3-chloro-2-methylphenyl)-1,3-oxazol-2-yl]-N-propylpropan-1-amine
PubChem CID107100477
Molecular FormulaC16H21ClN2O
Molecular Weight292.81 g/mol
Exact Mass292.13
IUPAC Name3-[5-(3-chloro-2-methylphenyl)-1,3-oxazol-2-yl]-N-propylpropan-1-amine
SMILESCCCNCCCc1ncc(-c2cccc(Cl)c2C)o1
InChIInChI=1S/C16H21ClN2O/c1-3-9-18-10-5-8-16-19-11-15(20-16)13-6-4-7-14(17)12(13)2/h4,6-7,11,18H,3,5,8-10H2,1-2H3
InChIKeyATUJELLUBPDRHU-UHFFFAOYSA-N
XLogP4.24
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.81
LogP ≤ 54.24
H-Bond Donors ≤ 51
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 3-[5-(3-chloro-2-methylphenyl)-1,3-oxazol-2-yl]-N-propylpropan-1-amine?
The IUPAC name of 3-[5-(3-chloro-2-methylphenyl)-1,3-oxazol-2-yl]-N-propylpropan-1-amine (CID 107100477) is 3-[5-(3-chloro-2-methylphenyl)-1,3-oxazol-2-yl]-N-propylpropan-1-amine.
What is the SMILES notation for 3-[5-(3-chloro-2-methylphenyl)-1,3-oxazol-2-yl]-N-propylpropan-1-amine?
The canonical SMILES for 3-[5-(3-chloro-2-methylphenyl)-1,3-oxazol-2-yl]-N-propylpropan-1-amine is CCCNCCCc1ncc(-c2cccc(Cl)c2C)o1.
What is the InChIKey of 3-[5-(3-chloro-2-methylphenyl)-1,3-oxazol-2-yl]-N-propylpropan-1-amine?
The InChIKey is ATUJELLUBPDRHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O/c1-3-9-18-10-5-8-16-19-11-15(20-16)13-6-4-7-14(17)12(13)2/h4,6-7,11,18H,3,5,8-10H2,1-2H3.
What are the key properties of 3-[5-(3-chloro-2-methylphenyl)-1,3-oxazol-2-yl]-N-propylpropan-1-amine?
3-[5-(3-chloro-2-methylphenyl)-1,3-oxazol-2-yl]-N-propylpropan-1-amine has a molecular weight of 292.81 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-chloro-2-methylphenyl)-1,3-oxazol-2-yl]-N-propylpropan-1-amine is sourced from PubChem (CID 107100477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).