N-[[5-(4-bromothiophen-2-yl)-1,2-oxazol-4-yl]methyl]propan-1-amine

C11H13BrN2OS — CID 107355468

IUPACN-[[5-(4-bromothiophen-2-yl)-1,2-oxazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cnoc1-c1cc(Br)cs1
InChIInChI=1S/C11H13BrN2OS/c1-2-3-13-5-8-6-14-15-11(8)10-4-9(12)7-16-10/h4,6-7,13H,2-3,5H2,1H3
InChIKeyUVWIRVVUWXKFNQ-UHFFFAOYSA-N
MW301.21 g/mol
LogP3.67
Rot. Bonds5

About N-[[5-(4-bromothiophen-2-yl)-1,2-oxazol-4-yl]methyl]propan-1-amine

N-[[5-(4-bromothiophen-2-yl)-1,2-oxazol-4-yl]methyl]propan-1-amine (PubChem CID 107355468) has the molecular formula C11H13BrN2OS and a molecular weight of 301.21 g/mol. Its IUPAC name is N-[[5-(4-bromothiophen-2-yl)-1,2-oxazol-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-(4-bromothiophen-2-yl)-1,2-oxazol-4-yl]methyl]propan-1-amine
PubChem CID107355468
Molecular FormulaC11H13BrN2OS
Molecular Weight301.21 g/mol
Exact Mass299.99
IUPAC NameN-[[5-(4-bromothiophen-2-yl)-1,2-oxazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cnoc1-c1cc(Br)cs1
InChIInChI=1S/C11H13BrN2OS/c1-2-3-13-5-8-6-14-15-11(8)10-4-9(12)7-16-10/h4,6-7,13H,2-3,5H2,1H3
InChIKeyUVWIRVVUWXKFNQ-UHFFFAOYSA-N
XLogP3.67
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.21
LogP ≤ 53.67
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-[[5-(4-bromothiophen-2-yl)-1,2-oxazol-4-yl]methyl]propan-1-amine?
The IUPAC name of N-[[5-(4-bromothiophen-2-yl)-1,2-oxazol-4-yl]methyl]propan-1-amine (CID 107355468) is N-[[5-(4-bromothiophen-2-yl)-1,2-oxazol-4-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[5-(4-bromothiophen-2-yl)-1,2-oxazol-4-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[5-(4-bromothiophen-2-yl)-1,2-oxazol-4-yl]methyl]propan-1-amine is CCCNCc1cnoc1-c1cc(Br)cs1.
What is the InChIKey of N-[[5-(4-bromothiophen-2-yl)-1,2-oxazol-4-yl]methyl]propan-1-amine?
The InChIKey is UVWIRVVUWXKFNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2OS/c1-2-3-13-5-8-6-14-15-11(8)10-4-9(12)7-16-10/h4,6-7,13H,2-3,5H2,1H3.
What are the key properties of N-[[5-(4-bromothiophen-2-yl)-1,2-oxazol-4-yl]methyl]propan-1-amine?
N-[[5-(4-bromothiophen-2-yl)-1,2-oxazol-4-yl]methyl]propan-1-amine has a molecular weight of 301.21 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-bromothiophen-2-yl)-1,2-oxazol-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 107355468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).