4-methyl-2-nitro-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]aniline

C16H21N3O3 — CID 133341024

IUPAC4-methyl-2-nitro-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]aniline
SMILESCCC(CC)c1cc(CNc2ccc(C)cc2[N+](=O)[O-])on1
InChIInChI=1S/C16H21N3O3/c1-4-12(5-2)15-9-13(22-18-15)10-17-14-7-6-11(3)8-16(14)19(20)21/h6-9,12,17H,4-5,10H2,1-3H3
InChIKeyCIQZQUDOONDUDE-UHFFFAOYSA-N
MW303.36 g/mol
LogP4.41
Rot. Bonds7

About 4-methyl-2-nitro-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]aniline

4-methyl-2-nitro-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]aniline (PubChem CID 133341024) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is 4-methyl-2-nitro-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]aniline.

Molecular Properties

Compound Name4-methyl-2-nitro-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]aniline
PubChem CID133341024
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Name4-methyl-2-nitro-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]aniline
SMILESCCC(CC)c1cc(CNc2ccc(C)cc2[N+](=O)[O-])on1
InChIInChI=1S/C16H21N3O3/c1-4-12(5-2)15-9-13(22-18-15)10-17-14-7-6-11(3)8-16(14)19(20)21/h6-9,12,17H,4-5,10H2,1-3H3
InChIKeyCIQZQUDOONDUDE-UHFFFAOYSA-N
XLogP4.41
TPSA81.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 54.41
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

3-ethyl-1-(4-methyl-2-nitroanilino)pentan-2-ol
CID 103720934
4-methyl-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]-2-nitroaniline
CID 43718665
N-[(4-chlorophenyl)methyl]-4-methyl-2-nitroaniline
CID 43349332
4-[(5-ethylfuran-2-yl)methylamino]-3-nitrophenol
CID 62345637
4-methyl-N-[(5-methylpyrazin-2-yl)methyl]-2-nitroaniline
CID 62845590
2-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-nitroaniline
CID 60720638
N-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methyl]-4-methyl-2-nitroaniline
CID 133389995
2-(4-methyl-2-nitroanilino)ethanol
CID 158468910
N-(2-ethylsulfonylethyl)-4-methyl-2-nitroaniline
CID 103846631
2-methyl-3-(4-methyl-2-nitroanilino)propan-1-ol
CID 65036562
N-[[4-(2-aminoethyl)phenyl]methyl]-4-methyl-2-nitroaniline
CID 62502846
5-fluoro-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-nitroaniline
CID 62376263

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-nitro-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]aniline?
The IUPAC name of 4-methyl-2-nitro-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]aniline (CID 133341024) is 4-methyl-2-nitro-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]aniline.
What is the SMILES notation for 4-methyl-2-nitro-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]aniline?
The canonical SMILES for 4-methyl-2-nitro-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]aniline is CCC(CC)c1cc(CNc2ccc(C)cc2[N+](=O)[O-])on1.
What is the InChIKey of 4-methyl-2-nitro-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]aniline?
The InChIKey is CIQZQUDOONDUDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3/c1-4-12(5-2)15-9-13(22-18-15)10-17-14-7-6-11(3)8-16(14)19(20)21/h6-9,12,17H,4-5,10H2,1-3H3.
What are the key properties of 4-methyl-2-nitro-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]aniline?
4-methyl-2-nitro-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]aniline has a molecular weight of 303.36 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-nitro-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]aniline is sourced from PubChem (CID 133341024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).