N'-[5-(3-bromophenyl)-1,2-oxazol-4-yl]propane-1,3-diamine

C12H14BrN3O — CID 117209847

IUPACN'-[5-(3-bromophenyl)-1,2-oxazol-4-yl]propane-1,3-diamine
SMILESNCCCNc1cnoc1-c1cccc(Br)c1
InChIInChI=1S/C12H14BrN3O/c13-10-4-1-3-9(7-10)12-11(8-16-17-12)15-6-2-5-14/h1,3-4,7-8,15H,2,5-6,14H2
InChIKeyYCGULVDRTPBVAH-UHFFFAOYSA-N
MW296.17 g/mol
LogP2.86
Rot. Bonds5

About N'-[5-(3-bromophenyl)-1,2-oxazol-4-yl]propane-1,3-diamine

N'-[5-(3-bromophenyl)-1,2-oxazol-4-yl]propane-1,3-diamine (PubChem CID 117209847) has the molecular formula C12H14BrN3O and a molecular weight of 296.17 g/mol. Its IUPAC name is N'-[5-(3-bromophenyl)-1,2-oxazol-4-yl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-[5-(3-bromophenyl)-1,2-oxazol-4-yl]propane-1,3-diamine
PubChem CID117209847
Molecular FormulaC12H14BrN3O
Molecular Weight296.17 g/mol
Exact Mass295.03
IUPAC NameN'-[5-(3-bromophenyl)-1,2-oxazol-4-yl]propane-1,3-diamine
SMILESNCCCNc1cnoc1-c1cccc(Br)c1
InChIInChI=1S/C12H14BrN3O/c13-10-4-1-3-9(7-10)12-11(8-16-17-12)15-6-2-5-14/h1,3-4,7-8,15H,2,5-6,14H2
InChIKeyYCGULVDRTPBVAH-UHFFFAOYSA-N
XLogP2.86
TPSA64.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.17
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-(5-methyl-1,2-oxazol-4-yl)propane-1,3-diamine
CID 117210002
N'-(5-tert-butyl-1,2-oxazol-4-yl)propane-1,3-diamine
CID 117209991
N'-(3-bromo-4-pyridinyl)propane-1,3-diamine
CID 104776647
N'-(2-bromo-3-chlorophenyl)propane-1,3-diamine
CID 103478055
N'-[5-[[2-(trifluoromethyl)phenyl]methyl]-1,2-oxazol-4-yl]propane-1,3-diamine
CID 117210109
N'-[5-[(3-methoxyphenyl)methyl]-1,2-oxazol-4-yl]ethane-1,2-diamine
CID 117210053
2-(3-aminopropylamino)-5-bromobenzamide
CID 114893923
N'-[4-(3-chlorophenyl)pyrimidin-5-yl]propane-1,3-diamine
CID 117211119
3-[4-(3-bromophenyl)-4,5-dihydro-1,3-oxazol-2-yl]propan-1-amine
CID 115062135
N'-(1,5-diphenylpyrazol-4-yl)propane-1,3-diamine
CID 117210495
N'-(5-bromo-1,3-benzoxazol-2-yl)propane-1,3-diamine
CID 175701079
N'-[4-(3-chlorophenyl)-2-methylpyrimidin-5-yl]propane-1,3-diamine
CID 117211122

Frequently Asked Questions

What is the IUPAC name of N'-[5-(3-bromophenyl)-1,2-oxazol-4-yl]propane-1,3-diamine?
The IUPAC name of N'-[5-(3-bromophenyl)-1,2-oxazol-4-yl]propane-1,3-diamine (CID 117209847) is N'-[5-(3-bromophenyl)-1,2-oxazol-4-yl]propane-1,3-diamine.
What is the SMILES notation for N'-[5-(3-bromophenyl)-1,2-oxazol-4-yl]propane-1,3-diamine?
The canonical SMILES for N'-[5-(3-bromophenyl)-1,2-oxazol-4-yl]propane-1,3-diamine is NCCCNc1cnoc1-c1cccc(Br)c1.
What is the InChIKey of N'-[5-(3-bromophenyl)-1,2-oxazol-4-yl]propane-1,3-diamine?
The InChIKey is YCGULVDRTPBVAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O/c13-10-4-1-3-9(7-10)12-11(8-16-17-12)15-6-2-5-14/h1,3-4,7-8,15H,2,5-6,14H2.
What are the key properties of N'-[5-(3-bromophenyl)-1,2-oxazol-4-yl]propane-1,3-diamine?
N'-[5-(3-bromophenyl)-1,2-oxazol-4-yl]propane-1,3-diamine has a molecular weight of 296.17 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-(3-bromophenyl)-1,2-oxazol-4-yl]propane-1,3-diamine is sourced from PubChem (CID 117209847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).