N-[[5-(4-chloro-2-nitrophenyl)-1,3-oxazol-2-yl]methyl]propan-2-amine

C13H14ClN3O3 — CID 65183858

IUPACN-[[5-(4-chloro-2-nitrophenyl)-1,3-oxazol-2-yl]methyl]propan-2-amine
SMILESCC(C)NCc1ncc(-c2ccc(Cl)cc2[N+](=O)[O-])o1
InChIInChI=1S/C13H14ClN3O3/c1-8(2)15-7-13-16-6-12(20-13)10-4-3-9(14)5-11(10)17(18)19/h3-6,8,15H,7H2,1-2H3
InChIKeyYBDYRROALJXMGE-UHFFFAOYSA-N
MW295.73 g/mol
LogP3.40
Rot. Bonds5

About N-[[5-(4-chloro-2-nitrophenyl)-1,3-oxazol-2-yl]methyl]propan-2-amine

N-[[5-(4-chloro-2-nitrophenyl)-1,3-oxazol-2-yl]methyl]propan-2-amine (PubChem CID 65183858) has the molecular formula C13H14ClN3O3 and a molecular weight of 295.73 g/mol. Its IUPAC name is N-[[5-(4-chloro-2-nitrophenyl)-1,3-oxazol-2-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[5-(4-chloro-2-nitrophenyl)-1,3-oxazol-2-yl]methyl]propan-2-amine
PubChem CID65183858
Molecular FormulaC13H14ClN3O3
Molecular Weight295.73 g/mol
Exact Mass295.07
IUPAC NameN-[[5-(4-chloro-2-nitrophenyl)-1,3-oxazol-2-yl]methyl]propan-2-amine
SMILESCC(C)NCc1ncc(-c2ccc(Cl)cc2[N+](=O)[O-])o1
InChIInChI=1S/C13H14ClN3O3/c1-8(2)15-7-13-16-6-12(20-13)10-4-3-9(14)5-11(10)17(18)19/h3-6,8,15H,7H2,1-2H3
InChIKeyYBDYRROALJXMGE-UHFFFAOYSA-N
XLogP3.40
TPSA81.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.73
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[5-(4-chloro-2-fluorophenyl)-1,3-oxazol-2-yl]methyl]propan-2-amine
CID 65183656
N-[[5-(5-chloro-2-fluorophenyl)-1,3-oxazol-2-yl]methyl]propan-2-amine
CID 65184050
N-[[5-(2-bromo-4-fluorophenyl)-1,3-oxazol-2-yl]methyl]propan-2-amine
CID 65183955
N-[[5-[4-bromo-2-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]methyl]propan-2-amine
CID 107333671
2-(4-chloro-2-nitrophenyl)-5-ethylfuran
CID 121010413
2-[5-(4,5-difluoro-2-nitrophenyl)-1,3-oxazol-2-yl]-N-methylethanamine
CID 65182991
N-[[5-(2-bromo-4-chlorophenyl)-1,3-oxazol-2-yl]methyl]-2-methylpropan-1-amine
CID 107994699
3-[5-(5-chloro-2-methylphenyl)-1,3-oxazol-2-yl]-N-propan-2-ylpropan-1-amine
CID 82891430
N-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl]-4-fluoro-3-nitroaniline
CID 36587627
N-[[5-(5-chloro-2-fluorophenyl)-1,3-oxazol-2-yl]methyl]-2-methylpropan-1-amine
CID 65181816
N-[2-[5-(3-methyl-2-nitrophenyl)-1,3-oxazol-2-yl]ethyl]propan-2-amine
CID 65183124
(1R)-N-[(4-chloro-2-nitrophenyl)methyl]-1-pyridin-2-ylethanamine
CID 81406489

Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-chloro-2-nitrophenyl)-1,3-oxazol-2-yl]methyl]propan-2-amine?
The IUPAC name of N-[[5-(4-chloro-2-nitrophenyl)-1,3-oxazol-2-yl]methyl]propan-2-amine (CID 65183858) is N-[[5-(4-chloro-2-nitrophenyl)-1,3-oxazol-2-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[5-(4-chloro-2-nitrophenyl)-1,3-oxazol-2-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[5-(4-chloro-2-nitrophenyl)-1,3-oxazol-2-yl]methyl]propan-2-amine is CC(C)NCc1ncc(-c2ccc(Cl)cc2[N+](=O)[O-])o1.
What is the InChIKey of N-[[5-(4-chloro-2-nitrophenyl)-1,3-oxazol-2-yl]methyl]propan-2-amine?
The InChIKey is YBDYRROALJXMGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O3/c1-8(2)15-7-13-16-6-12(20-13)10-4-3-9(14)5-11(10)17(18)19/h3-6,8,15H,7H2,1-2H3.
What are the key properties of N-[[5-(4-chloro-2-nitrophenyl)-1,3-oxazol-2-yl]methyl]propan-2-amine?
N-[[5-(4-chloro-2-nitrophenyl)-1,3-oxazol-2-yl]methyl]propan-2-amine has a molecular weight of 295.73 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-chloro-2-nitrophenyl)-1,3-oxazol-2-yl]methyl]propan-2-amine is sourced from PubChem (CID 65183858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).