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

C13H14ClN3O3 — CID 103275304

IUPAC1-(2-chloro-4-nitrophenyl)-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]methanamine
SMILESCCc1cnc(CNCc2ccc([N+](=O)[O-])cc2Cl)o1
InChIInChI=1S/C13H14ClN3O3/c1-2-11-7-16-13(20-11)8-15-6-9-3-4-10(17(18)19)5-12(9)14/h3-5,7,15H,2,6,8H2,1H3
InChIKeyZKEYMBMRYIWNBJ-UHFFFAOYSA-N
MW295.73 g/mol
LogP3.09
Rot. Bonds6

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

1-(2-chloro-4-nitrophenyl)-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]methanamine (PubChem CID 103275304) has the molecular formula C13H14ClN3O3 and a molecular weight of 295.73 g/mol. Its IUPAC name is 1-(2-chloro-4-nitrophenyl)-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(2-chloro-4-nitrophenyl)-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]methanamine
PubChem CID103275304
Molecular FormulaC13H14ClN3O3
Molecular Weight295.73 g/mol
Exact Mass295.07
IUPAC Name1-(2-chloro-4-nitrophenyl)-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]methanamine
SMILESCCc1cnc(CNCc2ccc([N+](=O)[O-])cc2Cl)o1
InChIInChI=1S/C13H14ClN3O3/c1-2-11-7-16-13(20-11)8-15-6-9-3-4-10(17(18)19)5-12(9)14/h3-5,7,15H,2,6,8H2,1H3
InChIKeyZKEYMBMRYIWNBJ-UHFFFAOYSA-N
XLogP3.09
TPSA81.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.73
LogP ≤ 53.09
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-ethyl-1,3-oxazol-2-yl)methyl]-1-(2-methoxy-5-nitrophenyl)methanamine
CID 106371637
3-chloro-4-[[(5-ethyl-1,3-oxazol-2-yl)methylamino]methyl]benzonitrile
CID 106371451
N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-1-(5-nitrofuran-2-yl)methanamine
CID 103275263
N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-2-(4-nitrophenoxy)ethanamine
CID 106371557
N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-4-nitropyridin-2-amine
CID 114180511
N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-1-(3-methoxy-5-nitrophenyl)methanamine
CID 106371265
N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-1-(4-methyl-3-nitrophenyl)methanamine
CID 103275097
4,5-dichloro-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-2-nitroaniline
CID 106373420
N-[(2-chloro-4-nitrophenyl)methyl]-N'-ethyl-N'-methylethane-1,2-diamine
CID 62636775
1-(2-chloro-4-nitrophenyl)-N-methoxymethanamine
CID 64973951
1-(2-chloro-4-nitrophenyl)-N-ethoxymethanamine
CID 64974333
N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-1-pyridin-4-ylmethanamine
CID 103275184

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-nitrophenyl)-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]methanamine?
The IUPAC name of 1-(2-chloro-4-nitrophenyl)-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]methanamine (CID 103275304) is 1-(2-chloro-4-nitrophenyl)-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]methanamine.
What is the SMILES notation for 1-(2-chloro-4-nitrophenyl)-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]methanamine?
The canonical SMILES for 1-(2-chloro-4-nitrophenyl)-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]methanamine is CCc1cnc(CNCc2ccc([N+](=O)[O-])cc2Cl)o1.
What is the InChIKey of 1-(2-chloro-4-nitrophenyl)-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]methanamine?
The InChIKey is ZKEYMBMRYIWNBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O3/c1-2-11-7-16-13(20-11)8-15-6-9-3-4-10(17(18)19)5-12(9)14/h3-5,7,15H,2,6,8H2,1H3.
What are the key properties of 1-(2-chloro-4-nitrophenyl)-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]methanamine?
1-(2-chloro-4-nitrophenyl)-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]methanamine has a molecular weight of 295.73 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-nitrophenyl)-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]methanamine is sourced from PubChem (CID 103275304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).